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

C26H20Cl2N2O2 — CID 2892457

IUPAC2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1c(Cl)cccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H20Cl2N2O2/c27-17-8-4-9-18(28)23(17)25-24-20(10-5-11-22(24)31)29-21-14-16(12-13-19(21)30-25)26(32)15-6-2-1-3-7-15/h1-4,6-9,12-14,25,29-30H,5,10-11H2
InChIKeyQFWAWIXSARREQF-UHFFFAOYSA-N
MW463.36 g/mol
LogP6.81
Rot. Bonds3

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

2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2892457) has the molecular formula C26H20Cl2N2O2 and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2892457
Molecular FormulaC26H20Cl2N2O2
Molecular Weight463.36 g/mol
Exact Mass462.09
IUPAC Name2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1c(Cl)cccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H20Cl2N2O2/c27-17-8-4-9-18(28)23(17)25-24-20(10-5-11-22(24)31)29-21-14-16(12-13-19(21)30-25)26(32)15-6-2-1-3-7-15/h1-4,6-9,12-14,25,29-30H,5,10-11H2
InChIKeyQFWAWIXSARREQF-UHFFFAOYSA-N
XLogP6.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2892457) is 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1C(c1c(Cl)cccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QFWAWIXSARREQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O2/c27-17-8-4-9-18(28)23(17)25-24-20(10-5-11-22(24)31)29-21-14-16(12-13-19(21)30-25)26(32)15-6-2-1-3-7-15/h1-4,6-9,12-14,25,29-30H,5,10-11H2.
What are the key properties of 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 463.36 g/mol, XLogP of 6.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2892457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).