3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one

C15H11ClFN3O — CID 118328379

IUPAC3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2cccc(Cl)c2)c2cccc(F)c2NC1=O
InChIInChI=1S/C15H11ClFN3O/c16-9-4-1-3-8(7-9)12-10-5-2-6-11(17)13(10)20-15(21)14(18)19-12/h1-7,14H,18H2,(H,20,21)
InChIKeySTHXVOJKRGGLIB-UHFFFAOYSA-N
MW303.72 g/mol
LogP2.55
Rot. Bonds1

About 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one

3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 118328379) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID118328379
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2cccc(Cl)c2)c2cccc(F)c2NC1=O
InChIInChI=1S/C15H11ClFN3O/c16-9-4-1-3-8(7-9)12-10-5-2-6-11(17)13(10)20-15(21)14(18)19-12/h1-7,14H,18H2,(H,20,21)
InChIKeySTHXVOJKRGGLIB-UHFFFAOYSA-N
XLogP2.55
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118704781
3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 90072149
N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123654329
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
CID 122636408
3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 70124899
(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 129388993
N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592844
3-amino-6-fluoro-1-(4-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
CID 161149697
3-amino-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-chloro-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 157120124
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one
CID 23332697

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 118328379) is 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one is NC1N=C(c2cccc(Cl)c2)c2cccc(F)c2NC1=O.
What is the InChIKey of 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is STHXVOJKRGGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c16-9-4-1-3-8(7-9)12-10-5-2-6-11(17)13(10)20-15(21)14(18)19-12/h1-7,14H,18H2,(H,20,21).
What are the key properties of 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 303.72 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chlorophenyl)-9-fluoro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 118328379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).