5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one

C22H15F3N2O — CID 135033156

IUPAC5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2ccccc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)16-9-6-10-17(13-16)27-19-12-5-4-11-18(19)21(26-14-20(27)28)15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyBJZKWNZBSATCOA-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.22
Rot. Bonds2

About 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one

5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 135033156) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
PubChem CID135033156
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2ccccc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)16-9-6-10-17(13-16)27-19-12-5-4-11-18(19)21(26-14-20(27)28)15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyBJZKWNZBSATCOA-UHFFFAOYSA-N
XLogP5.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 21480468
1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
CID 164678078
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
CID 67936184
1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570850
3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954
(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778
3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
CID 22472904
1-[(4-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3782732
(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 2329226
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138736880

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one (CID 135033156) is 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2ccccc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is BJZKWNZBSATCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-22(24,25)16-9-6-10-17(13-16)27-19-12-5-4-11-18(19)21(26-14-20(27)28)15-7-2-1-3-8-15/h1-13H,14H2.
What are the key properties of 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 380.37 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135033156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).