6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide

C23H20ClFN4O2 — CID 118018936

IUPAC6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
SMILESC=CC(=O)N1CCN(c2c(C(N)=O)cnc3cc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C23H20ClFN4O2/c1-2-21(30)28-7-9-29(10-8-28)22-16-11-18(24)15(14-5-3-4-6-19(14)25)12-20(16)27-13-17(22)23(26)31/h2-6,11-13H,1,7-10H2,(H2,26,31)
InChIKeyUPBFOCKHTVQMLE-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.63
Rot. Bonds4

About 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide

6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 118018936) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID118018936
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
SMILESC=CC(=O)N1CCN(c2c(C(N)=O)cnc3cc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C23H20ClFN4O2/c1-2-21(30)28-7-9-29(10-8-28)22-16-11-18(24)15(14-5-3-4-6-19(14)25)12-20(16)27-13-17(22)23(26)31/h2-6,11-13H,1,7-10H2,(H2,26,31)
InChIKeyUPBFOCKHTVQMLE-UHFFFAOYSA-N
XLogP3.63
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123349515
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide
CID 172831044
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
CID 153292230
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137150337

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide (CID 118018936) is 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide is C=CC(=O)N1CCN(c2c(C(N)=O)cnc3cc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is UPBFOCKHTVQMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-2-21(30)28-7-9-29(10-8-28)22-16-11-18(24)15(14-5-3-4-6-19(14)25)12-20(16)27-13-17(22)23(26)31/h2-6,11-13H,1,7-10H2,(H2,26,31).
What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 118018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).