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

C23H24F2N2O2 — CID 4611125

IUPAC6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccc(OC(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24F2N2O2/c1-13-4-9-16-17(10-13)27-21(14-5-7-15(8-6-14)29-22(24)25)20-18(26-16)11-23(2,3)12-19(20)28/h4-10,21-22,26-27H,11-12H2,1-3H3
InChIKeyGDWMSAPPOLBWQL-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.82
Rot. Bonds3

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

6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4611125) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4611125
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccc(OC(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24F2N2O2/c1-13-4-9-16-17(10-13)27-21(14-5-7-15(8-6-14)29-22(24)25)20-18(26-16)11-23(2,3)12-19(20)28/h4-10,21-22,26-27H,11-12H2,1-3H3
InChIKeyGDWMSAPPOLBWQL-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-(difluoromethoxy)phenyl]-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

(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 26779134
(6R)-6-(3,4-dimethoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038659
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-(4-hydroxy-3-methoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1366869
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(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
(6R)-3-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 51451916
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
[4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate
CID 1079136
4-(4-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 4178613
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 4611125) is 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1ccc(OC(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GDWMSAPPOLBWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-13-4-9-16-17(10-13)27-21(14-5-7-15(8-6-14)29-22(24)25)20-18(26-16)11-23(2,3)12-19(20)28/h4-10,21-22,26-27H,11-12H2,1-3H3.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.45 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4611125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).