6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide

C23H19ClF2N4O3 — CID 172831044

IUPAC6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide
SMILESC=CC(=O)N1CCN(c2c(-c3cccc(O)c3F)c(C(N)=O)nc3ccc(Cl)c(F)c23)CC1
InChIInChI=1S/C23H19ClF2N4O3/c1-2-16(32)29-8-10-30(11-9-29)22-17(12-4-3-5-15(31)19(12)25)21(23(27)33)28-14-7-6-13(24)20(26)18(14)22/h2-7,31H,1,8-11H2,(H2,27,33)
InChIKeyVNACJSMBWJZPGI-UHFFFAOYSA-N
MW472.88 g/mol
LogP3.47
Rot. Bonds4

About 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide

6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide (PubChem CID 172831044) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide
PubChem CID172831044
Molecular FormulaC23H19ClF2N4O3
Molecular Weight472.88 g/mol
Exact Mass472.11
IUPAC Name6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide
SMILESC=CC(=O)N1CCN(c2c(-c3cccc(O)c3F)c(C(N)=O)nc3ccc(Cl)c(F)c23)CC1
InChIInChI=1S/C23H19ClF2N4O3/c1-2-16(32)29-8-10-30(11-9-29)22-17(12-4-3-5-15(31)19(12)25)21(23(27)33)28-14-7-6-13(24)20(26)18(14)22/h2-7,31H,1,8-11H2,(H2,27,33)
InChIKeyVNACJSMBWJZPGI-UHFFFAOYSA-N
XLogP3.47
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
CID 118018936
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 160605023
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644159
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
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 118982365
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 176815977

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide?
The IUPAC name of 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide (CID 172831044) is 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide is C=CC(=O)N1CCN(c2c(-c3cccc(O)c3F)c(C(N)=O)nc3ccc(Cl)c(F)c23)CC1.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide?
The InChIKey is VNACJSMBWJZPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3/c1-2-16(32)29-8-10-30(11-9-29)22-17(12-4-3-5-15(31)19(12)25)21(23(27)33)28-14-7-6-13(24)20(26)18(14)22/h2-7,31H,1,8-11H2,(H2,27,33).
What are the key properties of 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide?
6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide has a molecular weight of 472.88 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2-fluoro-3-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-2-carboxamide is sourced from PubChem (CID 172831044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).