6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H24ClFN2O — CID 45273322

IUPAC6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C(C)C)CC1=O)N2
InChIInChI=1S/C23H24ClFN2O/c1-12(2)14-10-19-22(20(28)11-14)23(21-15(24)5-4-6-16(21)25)27-18-9-13(3)7-8-17(18)26-19/h4-9,12,14,23,26-27H,10-11H2,1-3H3
InChIKeyOHHVXMPBSWCHPU-UHFFFAOYSA-N
MW398.91 g/mol
LogP6.26
Rot. Bonds2

About 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 45273322) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID45273322
Molecular FormulaC23H24ClFN2O
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C(C)C)CC1=O)N2
InChIInChI=1S/C23H24ClFN2O/c1-12(2)14-10-19-22(20(28)11-14)23(21-15(24)5-4-6-16(21)25)27-18-9-13(3)7-8-17(18)26-19/h4-9,12,14,23,26-27H,10-11H2,1-3H3
InChIKeyOHHVXMPBSWCHPU-UHFFFAOYSA-N
XLogP6.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 45273322) is 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C(C)C)CC1=O)N2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OHHVXMPBSWCHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c1-12(2)14-10-19-22(20(28)11-14)23(21-15(24)5-4-6-16(21)25)27-18-9-13(3)7-8-17(18)26-19/h4-9,12,14,23,26-27H,10-11H2,1-3H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.91 g/mol, XLogP of 6.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3-methyl-9-propan-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45273322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).