(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H24N2O — CID 7093234

IUPAC(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc3ccccc13)Nc1ccccc1N2
InChIInChI=1S/C29H24N2O/c32-27-18-21(19-9-2-1-3-10-19)17-26-28(27)29(31-25-16-7-6-15-24(25)30-26)23-14-8-12-20-11-4-5-13-22(20)23/h1-16,21,29-31H,17-18H2/t21-,29-/m0/s1
InChIKeyZXWCIBNYFFQUJF-LGGPFLRQSA-N
MW416.52 g/mol
LogP6.82
Rot. Bonds2

About (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7093234) has the molecular formula C29H24N2O and a molecular weight of 416.52 g/mol. Its IUPAC name is (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7093234
Molecular FormulaC29H24N2O
Molecular Weight416.52 g/mol
Exact Mass416.19
IUPAC Name(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc3ccccc13)Nc1ccccc1N2
InChIInChI=1S/C29H24N2O/c32-27-18-21(19-9-2-1-3-10-19)17-26-28(27)29(31-25-16-7-6-15-24(25)30-26)23-14-8-12-20-11-4-5-13-22(20)23/h1-16,21,29-31H,17-18H2/t21-,29-/m0/s1
InChIKeyZXWCIBNYFFQUJF-LGGPFLRQSA-N
XLogP6.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063363
9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064722
(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40513190
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351
(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342622
(6R,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342621
(6S,9R)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342624
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039596
6-(3-methylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884205
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7093234) is (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc3ccccc13)Nc1ccccc1N2.
What is the InChIKey of (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZXWCIBNYFFQUJF-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H24N2O/c32-27-18-21(19-9-2-1-3-10-19)17-26-28(27)29(31-25-16-7-6-15-24(25)30-26)23-14-8-12-20-11-4-5-13-22(20)23/h1-16,21,29-31H,17-18H2/t21-,29-/m0/s1.
What are the key properties of (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 416.52 g/mol, XLogP of 6.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7093234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).