7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H31FN4O9 — CID 70305684

IUPAC7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H](O)[C@@]12CC(=O)N1C(C(=O)O)=C(COC(=O)NC1CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C1)[C@@H]2C
InChIInChI=1S/C29H31FN4O9/c1-13-19(24(27(40)41)34-23(36)9-29(13,34)14(2)35)12-43-28(42)31-15-5-6-32(10-15)22-8-21-17(7-20(22)30)25(37)18(26(38)39)11-33(21)16-3-4-16/h7-8,11,13-16,35H,3-6,9-10,12H2,1-2H3,(H,31,42)(H,38,39)(H,40,41)/t13-,14-,15?,29-/m0/s1
InChIKeyWCKYAGGDAYQDSG-NIQOLYLISA-N
MW598.58 g/mol
LogP1.82
Rot. Bonds8

About 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 70305684) has the molecular formula C29H31FN4O9 and a molecular weight of 598.58 g/mol. Its IUPAC name is 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID70305684
Molecular FormulaC29H31FN4O9
Molecular Weight598.58 g/mol
Exact Mass598.21
IUPAC Name7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H](O)[C@@]12CC(=O)N1C(C(=O)O)=C(COC(=O)NC1CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C1)[C@@H]2C
InChIInChI=1S/C29H31FN4O9/c1-13-19(24(27(40)41)34-23(36)9-29(13,34)14(2)35)12-43-28(42)31-15-5-6-32(10-15)22-8-21-17(7-20(22)30)25(37)18(26(38)39)11-33(21)16-3-4-16/h7-8,11,13-16,35H,3-6,9-10,12H2,1-2H3,(H,31,42)(H,38,39)(H,40,41)/t13-,14-,15?,29-/m0/s1
InChIKeyWCKYAGGDAYQDSG-NIQOLYLISA-N
XLogP1.82
TPSA178.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.58
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-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

1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14555553
7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14555596
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363
6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 10550743
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14072056
1-cyclopropyl-6-fluoro-7-(3-methyl-4-propylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 13326823
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-sulfanylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 18631753
3-[[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 142634160
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 70305684) is 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is C[C@H](O)[C@@]12CC(=O)N1C(C(=O)O)=C(COC(=O)NC1CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C1)[C@@H]2C.
What is the InChIKey of 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WCKYAGGDAYQDSG-NIQOLYLISA-N. The full InChI is InChI=1S/C29H31FN4O9/c1-13-19(24(27(40)41)34-23(36)9-29(13,34)14(2)35)12-43-28(42)31-15-5-6-32(10-15)22-8-21-17(7-20(22)30)25(37)18(26(38)39)11-33(21)16-3-4-16/h7-8,11,13-16,35H,3-6,9-10,12H2,1-2H3,(H,31,42)(H,38,39)(H,40,41)/t13-,14-,15?,29-/m0/s1.
What are the key properties of 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 598.58 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70305684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).