3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H23F3N2O — CID 45269034

IUPAC3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H23F3N2O/c1-13-8-9-16-17(10-13)28-21(14-6-4-5-7-15(14)23(24,25)26)20-18(27-16)11-22(2,3)12-19(20)29/h4-10,21,27-28H,11-12H2,1-3H3
InChIKeyNRGNJTGMJOLKSS-UHFFFAOYSA-N
MW400.44 g/mol
LogP6.24
Rot. Bonds1

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

3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 45269034) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID45269034
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H23F3N2O/c1-13-8-9-16-17(10-13)28-21(14-6-4-5-7-15(14)23(24,25)26)20-18(27-16)11-22(2,3)12-19(20)29/h4-10,21,27-28H,11-12H2,1-3H3
InChIKeyNRGNJTGMJOLKSS-UHFFFAOYSA-N
XLogP6.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[(2-Aminophenyl)amino]-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
CID 590400
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
11-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2951463
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
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
6-(2,5-Difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2894573
11-[4-(dimethylamino)phenyl]-10-isobutyryl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3244689
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
6,9-Diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 625825
11-(2-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2856630
9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 302312

Frequently Asked Questions

What is the IUPAC name of 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 45269034) is 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NRGNJTGMJOLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-13-8-9-16-17(10-13)28-21(14-6-4-5-7-15(14)23(24,25)26)20-18(27-16)11-22(2,3)12-19(20)29/h4-10,21,27-28H,11-12H2,1-3H3.
What are the key properties of 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 400.44 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45269034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).