7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine

C27H29F2N3O3 — CID 145129269

IUPAC7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine
SMILESCc1c(N2CCCCCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[H]/N=C/c1ccccc1F
InChIInChI=1S/C20H23FN2O3.C7H6FN/c1-12-17-14(10-16(21)18(12)22-8-4-2-3-5-9-22)19(24)15(20(25)26)11-23(17)13-6-7-13;8-7-4-2-1-3-6(7)5-9/h10-11,13H,2-9H2,1H3,(H,25,26);1-5,9H/b;9-5+
InChIKeyJOXXYFHVCUUYMD-DTDKZNDQSA-N
MW481.54 g/mol
LogP5.69
Rot. Bonds4

About 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine

7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine (PubChem CID 145129269) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine.

Molecular Properties

Compound Name7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine
PubChem CID145129269
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine
SMILESCc1c(N2CCCCCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[H]/N=C/c1ccccc1F
InChIInChI=1S/C20H23FN2O3.C7H6FN/c1-12-17-14(10-16(21)18(12)22-8-4-2-3-5-9-22)19(24)15(20(25)26)11-23(17)13-6-7-13;8-7-4-2-1-3-6(7)5-9/h10-11,13H,2-9H2,1H3,(H,25,26);1-5,9H/b;9-5+
InChIKeyJOXXYFHVCUUYMD-DTDKZNDQSA-N
XLogP5.69
TPSA86.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11710485
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine
CID 145129266
1-cyclopropyl-6-fluoro-4-oxo-8-propyl-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 143890841
1-cyclopropyl-7-[3-(1,2-dihydroxyethyl)piperidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11165600
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69018587
1-cyclopropyl-6-fluoro-7-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11749619
1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(3-nitrophenyl)methylideneamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 59180834
7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine
CID 159013020
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[2-(aminomethoxy)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 22474802
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11773899

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine?
The IUPAC name of 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine (CID 145129269) is 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine.
What is the SMILES notation for 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine?
The canonical SMILES for 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine is Cc1c(N2CCCCCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[H]/N=C/c1ccccc1F.
What is the InChIKey of 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine?
The InChIKey is JOXXYFHVCUUYMD-DTDKZNDQSA-N. The full InChI is InChI=1S/C20H23FN2O3.C7H6FN/c1-12-17-14(10-16(21)18(12)22-8-4-2-3-5-9-22)19(24)15(20(25)26)11-23(17)13-6-7-13;8-7-4-2-1-3-6(7)5-9/h10-11,13H,2-9H2,1H3,(H,25,26);1-5,9H/b;9-5+.
What are the key properties of 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine?
7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine has a molecular weight of 481.54 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine is sourced from PubChem (CID 145129269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).