7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide

C25H26BrFN4O3 — CID 2449683

IUPAC7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(Br)cc2C)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C25H26BrFN4O3/c1-4-29-14-19(25(34)28-21-6-5-17(26)11-15(21)2)24(33)18-12-20(27)23(13-22(18)29)31-9-7-30(8-10-31)16(3)32/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,34)
InChIKeyNQLYZTXXQOEXBL-UHFFFAOYSA-N
MW529.41 g/mol
LogP4.15
Rot. Bonds4

About 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide

7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 2449683) has the molecular formula C25H26BrFN4O3 and a molecular weight of 529.41 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
PubChem CID2449683
Molecular FormulaC25H26BrFN4O3
Molecular Weight529.41 g/mol
Exact Mass528.12
IUPAC Name7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(Br)cc2C)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C25H26BrFN4O3/c1-4-29-14-19(25(34)28-21-6-5-17(26)11-15(21)2)24(33)18-12-20(27)23(13-22(18)29)31-9-7-30(8-10-31)16(3)32/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,34)
InChIKeyNQLYZTXXQOEXBL-UHFFFAOYSA-N
XLogP4.15
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 1045838
7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 4187928
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
CID 175127626
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133617
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
N-(2,4-dimethylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850917
1-ethyl-6-fluoro-7-[4-(3-nitropropanoyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 56662645
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175354856
7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027189
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide (CID 2449683) is 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)Nc2ccc(Br)cc2C)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide?
The InChIKey is NQLYZTXXQOEXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN4O3/c1-4-29-14-19(25(34)28-21-6-5-17(26)11-15(21)2)24(33)18-12-20(27)23(13-22(18)29)31-9-7-30(8-10-31)16(3)32/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,34).
What are the key properties of 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide?
7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 529.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 2449683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).