1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid

C29H31ClF2N4O7 — CID 138556193

IUPAC1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid
SMILESC=CCOC(=O)N(C)C1CN(C2=C(F)C(C)c3c(n(-c4cc(N)c(F)cc4COC(C)=O)cc(C(=O)O)c3=O)C2(C)Cl)C1
InChIInChI=1S/C29H31ClF2N4O7/c1-6-7-42-28(41)34(5)17-10-35(11-17)26-23(32)14(2)22-24(38)18(27(39)40)12-36(25(22)29(26,4)30)21-9-20(33)19(31)8-16(21)13-43-15(3)37/h6,8-9,12,14,17H,1,7,10-11,13,33H2,2-5H3,(H,39,40)
InChIKeyGICXGPHFEHVURE-UHFFFAOYSA-N
MW621.04 g/mol
LogP4.01
Rot. Bonds8

About 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid (PubChem CID 138556193) has the molecular formula C29H31ClF2N4O7 and a molecular weight of 621.04 g/mol. Its IUPAC name is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid
PubChem CID138556193
Molecular FormulaC29H31ClF2N4O7
Molecular Weight621.04 g/mol
Exact Mass620.18
IUPAC Name1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid
SMILESC=CCOC(=O)N(C)C1CN(C2=C(F)C(C)c3c(n(-c4cc(N)c(F)cc4COC(C)=O)cc(C(=O)O)c3=O)C2(C)Cl)C1
InChIInChI=1S/C29H31ClF2N4O7/c1-6-7-42-28(41)34(5)17-10-35(11-17)26-23(32)14(2)22-24(38)18(27(39)40)12-36(25(22)29(26,4)30)21-9-20(33)19(31)8-16(21)13-43-15(3)37/h6,8-9,12,14,17H,1,7,10-11,13,33H2,2-5H3,(H,39,40)
InChIKeyGICXGPHFEHVURE-UHFFFAOYSA-N
XLogP4.01
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.04
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-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

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 138556169
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 172774232
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 151794394
1-[5-amino-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13402027
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-(5-amino-2,4-difluorophenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54323311
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54124556
1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15518476
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67597973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid (CID 138556193) is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid is C=CCOC(=O)N(C)C1CN(C2=C(F)C(C)c3c(n(-c4cc(N)c(F)cc4COC(C)=O)cc(C(=O)O)c3=O)C2(C)Cl)C1.
What is the InChIKey of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid?
The InChIKey is GICXGPHFEHVURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O7/c1-6-7-42-28(41)34(5)17-10-35(11-17)26-23(32)14(2)22-24(38)18(27(39)40)12-36(25(22)29(26,4)30)21-9-20(33)19(31)8-16(21)13-43-15(3)37/h6,8-9,12,14,17H,1,7,10-11,13,33H2,2-5H3,(H,39,40).
What are the key properties of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid?
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid has a molecular weight of 621.04 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid is sourced from PubChem (CID 138556193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).