6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one

C17H11ClFN3O3 — CID 122637449

IUPAC6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCc3cc4cc(Cl)ccc4[nH]c3=O)cc2o1
InChIInChI=1S/C17H11ClFN3O3/c18-10-1-2-12-8(4-10)3-9(16(23)21-12)7-20-13-6-15-14(5-11(13)19)22-17(24)25-15/h1-6,20H,7H2,(H,21,23)(H,22,24)
InChIKeyLGFMOYCMFYBFBB-UHFFFAOYSA-N
MW359.74 g/mol
LogP3.37
Rot. Bonds3

About 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one

6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one (PubChem CID 122637449) has the molecular formula C17H11ClFN3O3 and a molecular weight of 359.74 g/mol. Its IUPAC name is 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
PubChem CID122637449
Molecular FormulaC17H11ClFN3O3
Molecular Weight359.74 g/mol
Exact Mass359.05
IUPAC Name6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCc3cc4cc(Cl)ccc4[nH]c3=O)cc2o1
InChIInChI=1S/C17H11ClFN3O3/c18-10-1-2-12-8(4-10)3-9(16(23)21-12)7-20-13-6-15-14(5-11(13)19)22-17(24)25-15/h1-6,20H,7H2,(H,21,23)(H,22,24)
InChIKeyLGFMOYCMFYBFBB-UHFFFAOYSA-N
XLogP3.37
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-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

5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 122637274
6-chloro-3-[(2-fluoroanilino)methyl]-1H-quinolin-2-one
CID 118955702
5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-6-oxo-1H-pyridine-2-carbonitrile
CID 118955458
6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
CID 67834414
5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 122637378
6-chloro-3-[[[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]amino]methyl]-1H-quinolin-2-one
CID 118955448
3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one
CID 122637212
6-chloro-3-[[(7-ethyl-1H-indazol-6-yl)amino]methyl]-1H-quinolin-2-one
CID 122637084
3-[(4-chloroanilino)methyl]-6-methyl-1H-quinolin-2-one
CID 25318659
6-chloro-3-[[(3-oxo-1H-2-benzofuran-5-yl)amino]methyl]-1H-quinolin-2-one
CID 122637068
6-chloro-3-[(1H-indazol-6-ylamino)methyl]-1H-quinolin-2-one
CID 122637226
6-chloro-3-[[(4-methoxy-1-benzofuran-6-yl)amino]methyl]-1H-quinolin-2-one
CID 122637181

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one (CID 122637449) is 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(F)c(NCc3cc4cc(Cl)ccc4[nH]c3=O)cc2o1.
What is the InChIKey of 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
The InChIKey is LGFMOYCMFYBFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3/c18-10-1-2-12-8(4-10)3-9(16(23)21-12)7-20-13-6-15-14(5-11(13)19)22-17(24)25-15/h1-6,20H,7H2,(H,21,23)(H,22,24).
What are the key properties of 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one has a molecular weight of 359.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 122637449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).