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

C23H24ClFN2O — CID 45270715

IUPAC6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N(C)C(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24ClFN2O/c1-13-8-9-16-18(10-13)27(4)22(20-14(24)6-5-7-15(20)25)21-17(26-16)11-23(2,3)12-19(21)28/h5-10,22,26H,11-12H2,1-4H3
InChIKeyFLNFRDBTVBTEQQ-UHFFFAOYSA-N
MW398.91 g/mol
LogP6.03
Rot. Bonds1

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

6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 45270715) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID45270715
Molecular FormulaC23H24ClFN2O
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N(C)C(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24ClFN2O/c1-13-8-9-16-18(10-13)27(4)22(20-14(24)6-5-7-15(20)25)21-17(26-16)11-23(2,3)12-19(21)28/h5-10,22,26H,11-12H2,1-4H3
InChIKeyFLNFRDBTVBTEQQ-UHFFFAOYSA-N
XLogP6.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[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
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2892090
6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-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)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3128849
11-(2-chlorophenyl)-3,3,8-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2876782
6-(4-Fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-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
3-chloro-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4078100
3-methyl-6-[2-(trifluoromethyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 44250209

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 45270715) is 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)N(C)C(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FLNFRDBTVBTEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c1-13-8-9-16-18(10-13)27(4)22(20-14(24)6-5-7-15(20)25)21-17(26-16)11-23(2,3)12-19(21)28/h5-10,22,26H,11-12H2,1-4H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.91 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45270715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).