1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid

C29H37FN2O7 — CID 143016185

IUPAC1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCC(=O)OCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)CCCC1COC(=O)C(C)C
InChIInChI=1S/C29H37FN2O7/c1-5-24(33)38-15-19-12-31(10-6-7-18(19)14-39-29(37)16(2)3)26-17(4)25-21(11-23(26)30)27(34)22(28(35)36)13-32(25)20-8-9-20/h11,13,16,18-20H,5-10,12,14-15H2,1-4H3,(H,35,36)
InChIKeyJRTZIFBUPFBORQ-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.47
Rot. Bonds9

About 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 143016185) has the molecular formula C29H37FN2O7 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID143016185
Molecular FormulaC29H37FN2O7
Molecular Weight544.62 g/mol
Exact Mass544.26
IUPAC Name1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCC(=O)OCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)CCCC1COC(=O)C(C)C
InChIInChI=1S/C29H37FN2O7/c1-5-24(33)38-15-19-12-31(10-6-7-18(19)14-39-29(37)16(2)3)26-17(4)25-21(11-23(26)30)27(34)22(28(35)36)13-32(25)20-8-9-20/h11,13,16,18-20H,5-10,12,14-15H2,1-4H3,(H,35,36)
InChIKeyJRTZIFBUPFBORQ-UHFFFAOYSA-N
XLogP4.47
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;molecular fluorine
CID 159013020
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69018587
1-cyclopropyl-7-[3-(1,2-dihydroxyethyl)piperidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11165600
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-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
7-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 70394805
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11773899
1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10027825
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-[3-[[acetyl(ethyl)amino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15622515
1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11710485
7-[2-(aminomethoxy)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 22474802

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 143016185) is 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid is CCC(=O)OCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)CCCC1COC(=O)C(C)C.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JRTZIFBUPFBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O7/c1-5-24(33)38-15-19-12-31(10-6-7-18(19)14-39-29(37)16(2)3)26-17(4)25-21(11-23(26)30)27(34)22(28(35)36)13-32(25)20-8-9-20/h11,13,16,18-20H,5-10,12,14-15H2,1-4H3,(H,35,36).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 544.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methyl-7-[4-(2-methylpropanoyloxymethyl)-3-(propanoyloxymethyl)azepan-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143016185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).