559

5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine

Created:	2015-03-30
Last modified:	2015-04-08

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	23

2D diagram of 559

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Chemical Component Summary
Name	5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
Systematic Name (OpenEye OEToolkits)	5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
Formula	C₂₃ H₂₁ Cl N₆
Molecular Weight	416.906
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cnc(c1)N)c2ccc3c(c2)N(CC(c4n3c(C)nn4)C)c5ccc(cc5)Cl
SMILES	CACTVS	3.385	C[CH]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c5ccc(nc5)N
Canonical SMILES	CACTVS	3.385	C[C@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccc(cc3N(C[C@@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N
InChI	InChI	1.03	InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m0/s1
InChIKey	InChI	1.03	SBRJLPKKZHHGCO-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	71003537

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