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

C23H20BrFN2O2 — CID 2900220

IUPAC4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2F)C(c2cccc(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H20BrFN2O2/c1-13-20(23(29)27-17-9-3-2-8-16(17)25)21(14-6-4-7-15(24)12-14)22-18(26-13)10-5-11-19(22)28/h2-4,6-9,12,21,26H,5,10-11H2,1H3,(H,27,29)
InChIKeyGJRMTVDSFPRHGA-UHFFFAOYSA-N
MW455.33 g/mol
LogP5.19
Rot. Bonds3

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

4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 2900220) has the molecular formula C23H20BrFN2O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID2900220
Molecular FormulaC23H20BrFN2O2
Molecular Weight455.33 g/mol
Exact Mass454.07
IUPAC Name4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2F)C(c2cccc(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H20BrFN2O2/c1-13-20(23(29)27-17-9-3-2-8-16(17)25)21(14-6-4-7-15(24)12-14)22-18(26-13)10-5-11-19(22)28/h2-4,6-9,12,21,26H,5,10-11H2,1H3,(H,27,29)
InChIKeyGJRMTVDSFPRHGA-UHFFFAOYSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.19
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-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 2900220) is 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2F)C(c2cccc(Br)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is GJRMTVDSFPRHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O2/c1-13-20(23(29)27-17-9-3-2-8-16(17)25)21(14-6-4-7-15(24)12-14)22-18(26-13)10-5-11-19(22)28/h2-4,6-9,12,21,26H,5,10-11H2,1H3,(H,27,29).
What are the key properties of 4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(3-bromophenyl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 455.33 g/mol, XLogP of 5.19, 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-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 2900220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).