6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide

C24H21ClF2N4O3 — CID 118010664

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
SMILESC=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C24H21ClF2N4O3/c1-3-18(32)30-7-9-31(10-8-30)23-13-11-15(25)19(20-16(26)5-4-6-17(20)34-2)21(27)22(13)29-12-14(23)24(28)33/h3-6,11-12H,1,7-10H2,2H3,(H2,28,33)
InChIKeyPRBAMNYFINONMR-UHFFFAOYSA-N
MW486.91 g/mol
LogP3.78
Rot. Bonds5

About 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 118010664) has the molecular formula C24H21ClF2N4O3 and a molecular weight of 486.91 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID118010664
Molecular FormulaC24H21ClF2N4O3
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
SMILESC=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C24H21ClF2N4O3/c1-3-18(32)30-7-9-31(10-8-30)23-13-11-15(25)19(20-16(26)5-4-6-17(20)34-2)21(27)22(13)29-12-14(23)24(28)33/h3-6,11-12H,1,7-10H2,2H3,(H2,28,33)
InChIKeyPRBAMNYFINONMR-UHFFFAOYSA-N
XLogP3.78
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide (CID 118010664) is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide is C=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is PRBAMNYFINONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3/c1-3-18(32)30-7-9-31(10-8-30)23-13-11-15(25)19(20-16(26)5-4-6-17(20)34-2)21(27)22(13)29-12-14(23)24(28)33/h3-6,11-12H,1,7-10H2,2H3,(H2,28,33).
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide?
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 486.91 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 118010664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).