2FZ

(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate

Created:	2014-03-25
Last modified:	2014-10-29

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1 entries where 2FZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	2
Bond Count	68
Aromatic Bond Count	12

2D diagram of 2FZ

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Chemical Component Summary
Name	(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate
Systematic Name (OpenEye OEToolkits)	[(3R,4S)-4-[(4-fluorophenyl)carbonylamino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
Formula	C₂₅ H₂₉ F N₄ O₅
Molecular Weight	484.52
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C(=O)NC4c5cc(N2CCN(CC2)C3COC3)ccc5OCC4OC(=O)NC
SMILES	CACTVS	3.385	CNC(=O)O[CH]1COc2ccc(cc2[CH]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5
SMILES	OpenEye OEToolkits	1.9.2	CNC(=O)OC1COc2ccc(cc2C1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5
Canonical SMILES	CACTVS	3.385	CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5
Canonical SMILES	OpenEye OEToolkits	1.9.2	CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5
InChI	InChI	1.03	InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
InChIKey	InChI	1.03	NDEBZCZEAVMSQF-GOTSBHOMSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3342553
PubChem	67475270
ChEMBL	CHEMBL3342553

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