6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H24ClFN2O — CID 2892090

IUPAC6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccc(Cl)c(F)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24ClFN2O/c1-12-7-17-18(8-13(12)2)27-22(14-5-6-15(24)16(25)9-14)21-19(26-17)10-23(3,4)11-20(21)28/h5-9,22,26-27H,10-11H2,1-4H3
InChIKeyBWYYBGXRSZADPH-UHFFFAOYSA-N
MW398.91 g/mol
LogP6.32
Rot. Bonds1

About 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2892090) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2892090
Molecular FormulaC23H24ClFN2O
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccc(Cl)c(F)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24ClFN2O/c1-12-7-17-18(8-13(12)2)27-22(14-5-6-15(24)16(25)9-14)21-19(26-17)10-23(3,4)11-20(21)28/h5-9,22,26-27H,10-11H2,1-4H3
InChIKeyBWYYBGXRSZADPH-UHFFFAOYSA-N
XLogP6.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
1-(4-Chlorophenyl)-3-(3,4-dimethylanilino)-1-propanone
CID 888422
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
N-[4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
CID 2892007
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
11-(2-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2856630
6-(2,4-Dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3839386
6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2879397
6-(4-chloro-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3128849
6-(2-chlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2876782
11-(4-fluorophenyl)-8-methyl-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885075
6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3622597

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2892090) is 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1ccc(Cl)c(F)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BWYYBGXRSZADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c1-12-7-17-18(8-13(12)2)27-22(14-5-6-15(24)16(25)9-14)21-19(26-17)10-23(3,4)11-20(21)28/h5-9,22,26-27H,10-11H2,1-4H3.
What are the key properties of 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.91 g/mol, XLogP of 6.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2892090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).