(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate

C22H16FN3O3 — CID 7761509

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C22H16FN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-6-8-15(23)9-7-14)26-19-5-3-2-4-16(17)19/h2-10,18,25H,12H2,1H3/b25-13+
InChIKeySEJBCRCZVVISPQ-DHRITJCHSA-N
MW389.39 g/mol
LogP3.95
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate

(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 7761509) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID7761509
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C22H16FN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-6-8-15(23)9-7-14)26-19-5-3-2-4-16(17)19/h2-10,18,25H,12H2,1H3/b25-13+
InChIKeySEJBCRCZVVISPQ-DHRITJCHSA-N
XLogP3.95
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 7649696
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 91689203
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 35832298

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 7761509) is (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is SEJBCRCZVVISPQ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-6-8-15(23)9-7-14)26-19-5-3-2-4-16(17)19/h2-10,18,25H,12H2,1H3/b25-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 7761509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).