(3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C16H13F4N3O — CID 90087754

IUPAC(3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESN[C@H]1CN(c2cccc(C(F)(F)F)c2)c2cccc(F)c2NC1=O
InChIInChI=1S/C16H13F4N3O/c17-11-5-2-6-13-14(11)22-15(24)12(21)8-23(13)10-4-1-3-9(7-10)16(18,19)20/h1-7,12H,8,21H2,(H,22,24)/t12-/m0/s1
InChIKeyCOLYVKUYJDDHHF-LBPRGKRZSA-N
MW339.29 g/mol
LogP3.26
Rot. Bonds1

About (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one

(3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 90087754) has the molecular formula C16H13F4N3O and a molecular weight of 339.29 g/mol. Its IUPAC name is (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID90087754
Molecular FormulaC16H13F4N3O
Molecular Weight339.29 g/mol
Exact Mass339.10
IUPAC Name(3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESN[C@H]1CN(c2cccc(C(F)(F)F)c2)c2cccc(F)c2NC1=O
InChIInChI=1S/C16H13F4N3O/c17-11-5-2-6-13-14(11)22-15(24)12(21)8-23(13)10-4-1-3-9(7-10)16(18,19)20/h1-7,12H,8,21H2,(H,22,24)/t12-/m0/s1
InChIKeyCOLYVKUYJDDHHF-LBPRGKRZSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-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

(3S)-3-amino-6-chloro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 90087762
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
(3S,4R)-3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503659
(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 118389690
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 69151810
(3R)-3-amino-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51777322
(2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 73442419
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
3-amino-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 123282552
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 811359

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 90087754) is (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one is N[C@H]1CN(c2cccc(C(F)(F)F)c2)c2cccc(F)c2NC1=O.
What is the InChIKey of (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is COLYVKUYJDDHHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H13F4N3O/c17-11-5-2-6-13-14(11)22-15(24)12(21)8-23(13)10-4-1-3-9(7-10)16(18,19)20/h1-7,12H,8,21H2,(H,22,24)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
(3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 339.29 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-fluoro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 90087754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).