2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile

C17H13F2N3O2 — CID 175406498

IUPAC2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile
SMILESCn1c(=O)oc2cc(F)c(-c3ccc(CC(N)C#N)c(F)c3)cc21
InChIInChI=1S/C17H13F2N3O2/c1-22-15-6-12(14(19)7-16(15)24-17(22)23)9-2-3-10(13(18)5-9)4-11(21)8-20/h2-3,5-7,11H,4,21H2,1H3
InChIKeySXJBHXNVJIIBMG-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.47
Rot. Bonds3

About 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile

2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile (PubChem CID 175406498) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile
PubChem CID175406498
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile
SMILESCn1c(=O)oc2cc(F)c(-c3ccc(CC(N)C#N)c(F)c3)cc21
InChIInChI=1S/C17H13F2N3O2/c1-22-15-6-12(14(19)7-16(15)24-17(22)23)9-2-3-10(13(18)5-9)4-11(21)8-20/h2-3,5-7,11H,4,21H2,1H3
InChIKeySXJBHXNVJIIBMG-UHFFFAOYSA-N
XLogP2.47
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile 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

N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175985983
(2S)-N-[1-cyano-2-[2,5-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170754190
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide
CID 177088990
(2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide
CID 175211125
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931742
(2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide
CID 175211130
(2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide
CID 163209483
tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate
CID 163209530
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
ethane;3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-2-(methylsulfanylamino)propanenitrile
CID 170754542

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile?
The IUPAC name of 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile (CID 175406498) is 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile?
The canonical SMILES for 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile is Cn1c(=O)oc2cc(F)c(-c3ccc(CC(N)C#N)c(F)c3)cc21.
What is the InChIKey of 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile?
The InChIKey is SXJBHXNVJIIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c1-22-15-6-12(14(19)7-16(15)24-17(22)23)9-2-3-10(13(18)5-9)4-11(21)8-20/h2-3,5-7,11H,4,21H2,1H3.
What are the key properties of 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile?
2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile has a molecular weight of 329.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile is sourced from PubChem (CID 175406498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).