4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid

C24H23ClF2N4O4 — CID 122601994

IUPAC4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CC(C)N(C(=O)O)C(C)C3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C24H23ClF2N4O4/c1-11-9-30(10-12(2)31(11)24(33)34)22-13-7-15(25)18(19-16(26)5-4-6-17(19)35-3)20(27)21(13)29-8-14(22)23(28)32/h4-8,11-12H,9-10H2,1-3H3,(H2,28,32)(H,33,34)
InChIKeyFTOWUZDCPGIOSD-UHFFFAOYSA-N
MW504.92 g/mol
LogP4.52
Rot. Bonds4

About 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid

4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 122601994) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID122601994
Molecular FormulaC24H23ClF2N4O4
Molecular Weight504.92 g/mol
Exact Mass504.14
IUPAC Name4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CC(C)N(C(=O)O)C(C)C3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C24H23ClF2N4O4/c1-11-9-30(10-12(2)31(11)24(33)34)22-13-7-15(25)18(19-16(26)5-4-6-17(19)35-3)20(27)21(13)29-8-14(22)23(28)32/h4-8,11-12H,9-10H2,1-3H3,(H2,28,32)(H,33,34)
InChIKeyFTOWUZDCPGIOSD-UHFFFAOYSA-N
XLogP4.52
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 122601994) is 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CC(C)N(C(=O)O)C(C)C3)c(C(N)=O)cnc2c1F.
What is the InChIKey of 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is FTOWUZDCPGIOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-11-9-30(10-12(2)31(11)24(33)34)22-13-7-15(25)18(19-16(26)5-4-6-17(19)35-3)20(27)21(13)29-8-14(22)23(28)32/h4-8,11-12H,9-10H2,1-3H3,(H2,28,32)(H,33,34).
What are the key properties of 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 504.92 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122601994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).