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

C25H20ClFN2O — CID 2920170

IUPAC9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2Cl)CC2=C1C(c1ccccc1F)Nc1ccccc1N2
InChIInChI=1S/C25H20ClFN2O/c26-18-9-3-1-7-16(18)15-13-22-24(23(30)14-15)25(17-8-2-4-10-19(17)27)29-21-12-6-5-11-20(21)28-22/h1-12,15,25,28-29H,13-14H2
InChIKeyIBJYHSVSNMYHQW-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.46
Rot. Bonds2

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

9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2920170) has the molecular formula C25H20ClFN2O and a molecular weight of 418.90 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2920170
Molecular FormulaC25H20ClFN2O
Molecular Weight418.90 g/mol
Exact Mass418.12
IUPAC Name9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2Cl)CC2=C1C(c1ccccc1F)Nc1ccccc1N2
InChIInChI=1S/C25H20ClFN2O/c26-18-9-3-1-7-16(18)15-13-22-24(23(30)14-15)25(17-8-2-4-10-19(17)27)29-21-12-6-5-11-20(21)28-22/h1-12,15,25,28-29H,13-14H2
InChIKeyIBJYHSVSNMYHQW-UHFFFAOYSA-N
XLogP6.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2920170) is 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccccc1F)Nc1ccccc1N2.
What is the InChIKey of 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IBJYHSVSNMYHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O/c26-18-9-3-1-7-16(18)15-13-22-24(23(30)14-15)25(17-8-2-4-10-19(17)27)29-21-12-6-5-11-20(21)28-22/h1-12,15,25,28-29H,13-14H2.
What are the key properties of 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.90 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2920170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).