(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H22N2O2 — CID 1126018

IUPAC(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H22N2O2/c29-23-13-7-12-21-24(23)25(17-8-3-1-4-9-17)28-20-15-14-19(16-22(20)27-21)26(30)18-10-5-2-6-11-18/h1-6,8-11,14-16,25,27-28H,7,12-13H2/t25-/m0/s1
InChIKeyICXNYSWSOPJYPJ-VWLOTQADSA-N
MW394.47 g/mol
LogP5.50
Rot. Bonds3

About (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1126018) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1126018
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H22N2O2/c29-23-13-7-12-21-24(23)25(17-8-3-1-4-9-17)28-20-15-14-19(16-22(20)27-21)26(30)18-10-5-2-6-11-18/h1-6,8-11,14-16,25,27-28H,7,12-13H2/t25-/m0/s1
InChIKeyICXNYSWSOPJYPJ-VWLOTQADSA-N
XLogP5.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1126018) is (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ICXNYSWSOPJYPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22N2O2/c29-23-13-7-12-21-24(23)25(17-8-3-1-4-9-17)28-20-15-14-19(16-22(20)27-21)26(30)18-10-5-2-6-11-18/h1-6,8-11,14-16,25,27-28H,7,12-13H2/t25-/m0/s1.
What are the key properties of (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 394.47 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1126018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).