(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H23N3O — CID 6965960

IUPAC(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N[C@@H]3c3cccnc3)C2)cc1
InChIInChI=1S/C25H23N3O/c1-16-8-10-17(11-9-16)19-13-22-24(23(29)14-19)25(18-5-4-12-26-15-18)28-21-7-3-2-6-20(21)27-22/h2-12,15,19,24-25,28H,13-14H2,1H3/t19-,24?,25+/m0/s1
InChIKeyLCPUGBRSEUHOPL-SABLBXBCSA-N
MW381.48 g/mol
LogP5.39
Rot. Bonds2

About (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 6965960) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID6965960
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N[C@@H]3c3cccnc3)C2)cc1
InChIInChI=1S/C25H23N3O/c1-16-8-10-17(11-9-16)19-13-22-24(23(29)14-19)25(18-5-4-12-26-15-18)28-21-7-3-2-6-20(21)27-22/h2-12,15,19,24-25,28H,13-14H2,1H3/t19-,24?,25+/m0/s1
InChIKeyLCPUGBRSEUHOPL-SABLBXBCSA-N
XLogP5.39
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 6965960) is (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N[C@@H]3c3cccnc3)C2)cc1.
What is the InChIKey of (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LCPUGBRSEUHOPL-SABLBXBCSA-N. The full InChI is InChI=1S/C25H23N3O/c1-16-8-10-17(11-9-16)19-13-22-24(23(29)14-19)25(18-5-4-12-26-15-18)28-21-7-3-2-6-20(21)27-22/h2-12,15,19,24-25,28H,13-14H2,1H3/t19-,24?,25+/m0/s1.
What are the key properties of (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 381.48 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6965960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).