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

C26H21ClN2O2 — CID 2883845

IUPAC2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H21ClN2O2/c27-19-10-5-4-9-18(19)25-24-21(11-6-12-23(24)30)28-22-15-17(13-14-20(22)29-25)26(31)16-7-2-1-3-8-16/h1-5,7-10,13-15,25,28-29H,6,11-12H2
InChIKeyAHGQKEJUFHKILQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP6.16
Rot. Bonds3

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

2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2883845) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2883845
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H21ClN2O2/c27-19-10-5-4-9-18(19)25-24-21(11-6-12-23(24)30)28-22-15-17(13-14-20(22)29-25)26(31)16-7-2-1-3-8-16/h1-5,7-10,13-15,25,28-29H,6,11-12H2
InChIKeyAHGQKEJUFHKILQ-UHFFFAOYSA-N
XLogP6.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2883845) is 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1C(c1ccccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AHGQKEJUFHKILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c27-19-10-5-4-9-18(19)25-24-21(11-6-12-23(24)30)28-22-15-17(13-14-20(22)29-25)26(31)16-7-2-1-3-8-16/h1-5,7-10,13-15,25,28-29H,6,11-12H2.
What are the key properties of 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 428.92 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2883845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).