2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile

C18H16FN3O — CID 94432750

IUPAC2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile
SMILESC[C@H](Nc1cccc(F)c1C#N)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H16FN3O/c1-11(21-17-4-2-3-15(19)14(17)10-20)12-5-7-16-13(9-12)6-8-18(23)22-16/h2-5,7,9,11,21H,6,8H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyBWFIFJNKOUBHPO-NSHDSACASA-N
MW309.34 g/mol
LogP3.76
Rot. Bonds3

About 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile

2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile (PubChem CID 94432750) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile
PubChem CID94432750
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile
SMILESC[C@H](Nc1cccc(F)c1C#N)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H16FN3O/c1-11(21-17-4-2-3-15(19)14(17)10-20)12-5-7-16-13(9-12)6-8-18(23)22-16/h2-5,7,9,11,21H,6,8H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyBWFIFJNKOUBHPO-NSHDSACASA-N
XLogP3.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile with MolForge

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Related Compounds

5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
CID 47054391
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-(2,6-difluorophenyl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]acetamide
CID 122150911
1-(2-fluoro-6-methylphenyl)-3-[(1R)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea
CID 124575118
3-[(1R)-1-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]ethyl]benzonitrile
CID 124614698
6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 78897834
6-fluoro-7-(1-pyridin-3-ylethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43723948
2-amino-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetonitrile
CID 116851011
3-(2-fluorophenoxy)-N-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]propanamide
CID 94078790
2-[1-(2-chlorophenyl)ethylamino]-6-fluorobenzonitrile
CID 43399542
6-[1-(4-hydroxyphenyl)ethylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43737991
6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile (CID 94432750) is 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile is C[C@H](Nc1cccc(F)c1C#N)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile?
The InChIKey is BWFIFJNKOUBHPO-NSHDSACASA-N. The full InChI is InChI=1S/C18H16FN3O/c1-11(21-17-4-2-3-15(19)14(17)10-20)12-5-7-16-13(9-12)6-8-18(23)22-16/h2-5,7,9,11,21H,6,8H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile?
2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile has a molecular weight of 309.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 94432750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).