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

C22H23FN2O — CID 26779134

IUPAC(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23FN2O/c1-13-4-9-16-17(10-13)25-21(14-5-7-15(23)8-6-14)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3/t21-/m1/s1
InChIKeyQDKSABZAGBFWKA-OAQYLSRUSA-N
MW350.44 g/mol
LogP5.36
Rot. Bonds1

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

(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 26779134) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID26779134
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23FN2O/c1-13-4-9-16-17(10-13)25-21(14-5-7-15(23)8-6-14)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3/t21-/m1/s1
InChIKeyQDKSABZAGBFWKA-OAQYLSRUSA-N
XLogP5.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4611125
6-(2,6-difluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45272445
(6R)-6-(3,4-dimethoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038659
(6R)-3-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 51451916
(6R)-6-(4-hydroxy-3-methoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1366869
(6S)-6-(2,6-dichlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40530158
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
(6S)-2-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40581548
(6R)-6-(2,5-difluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038717
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(4S)-4-(4-fluorophenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinazoline-2,5-dione
CID 40552646

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 26779134) is (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)N[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QDKSABZAGBFWKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23FN2O/c1-13-4-9-16-17(10-13)25-21(14-5-7-15(23)8-6-14)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3/t21-/m1/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 350.44 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 26779134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).