4M7

(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide

Created:	2015-04-15
Last modified:	2015-04-29

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1 entries where 4M7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	21

2D diagram of 4M7

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Chemical Component Summary
Name	(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₅ H₂₃ N O₄ S
Molecular Weight	433.519
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1c(c3c2n1CCCS(=O)c2ccc3)CCCOc4cccc5c4cccc5)=O
SMILES	CACTVS	3.385	OC(=O)c1n2CCC[S](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O
Canonical SMILES	CACTVS	3.385	OC(=O)c1n2CCC[S@@](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O
InChI	InChI	1.03	InChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)/t31-/m1/s1
InChIKey	InChI	1.03	RWBITVLVWMQUOJ-WJOKGBTCSA-N

Related Resource References

Resource Name	Reference
PubChem	91754239

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