4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C23H19BrF2N2O2 — CID 3592759

IUPAC4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)C(c2cccc(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H19BrF2N2O2/c1-12-20(23(30)28-17-9-8-15(25)11-16(17)26)21(13-4-2-5-14(24)10-13)22-18(27-12)6-3-7-19(22)29/h2,4-5,8-11,21,27H,3,6-7H2,1H3,(H,28,30)
InChIKeyXITUULZIJCJTJI-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.33
Rot. Bonds3

About 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 3592759) has the molecular formula C23H19BrF2N2O2 and a molecular weight of 473.32 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID3592759
Molecular FormulaC23H19BrF2N2O2
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)C(c2cccc(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H19BrF2N2O2/c1-12-20(23(30)28-17-9-8-15(25)11-16(17)26)21(13-4-2-5-14(24)10-13)22-18(27-12)6-3-7-19(22)29/h2,4-5,8-11,21,27H,3,6-7H2,1H3,(H,28,30)
InChIKeyXITUULZIJCJTJI-UHFFFAOYSA-N
XLogP5.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 3592759) is 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2F)C(c2cccc(Br)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is XITUULZIJCJTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2N2O2/c1-12-20(23(30)28-17-9-8-15(25)11-16(17)26)21(13-4-2-5-14(24)10-13)22-18(27-12)6-3-7-19(22)29/h2,4-5,8-11,21,27H,3,6-7H2,1H3,(H,28,30).
What are the key properties of 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 473.32 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3592759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).