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

C22H21F3N2O — CID 4086661

IUPAC9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)C=C2Nc3ccccc3NC(c3cccc(C(F)(F)F)c3)C2C(=O)C1
InChIInChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-9-4-3-8-15(16)26-17)13-6-5-7-14(10-13)22(23,24)25/h3-11,19-20,26-27H,12H2,1-2H3
InChIKeyFBBMABKQWMFDBB-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.78
Rot. Bonds1

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

9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4086661) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4086661
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)C=C2Nc3ccccc3NC(c3cccc(C(F)(F)F)c3)C2C(=O)C1
InChIInChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-9-4-3-8-15(16)26-17)13-6-5-7-14(10-13)22(23,24)25/h3-11,19-20,26-27H,12H2,1-2H3
InChIKeyFBBMABKQWMFDBB-UHFFFAOYSA-N
XLogP5.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4148632
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinoxaline
CID 71271669
2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4755539
3,3,6,6-tetramethyl-9-[3-(trifluoromethyl)phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 1147848
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
CID 2014960
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148
(3S,4R)-3-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 165476719

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 4086661) is 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)C=C2Nc3ccccc3NC(c3cccc(C(F)(F)F)c3)C2C(=O)C1.
What is the InChIKey of 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FBBMABKQWMFDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-9-4-3-8-15(16)26-17)13-6-5-7-14(10-13)22(23,24)25/h3-11,19-20,26-27H,12H2,1-2H3.
What are the key properties of 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 386.42 g/mol, XLogP of 5.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).