7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

C16H14FN3O8 — CID 67024116

IUPAC7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(N[C@@H](CO)C(=O)O)c(F)cc2c1=O
InChIInChI=1S/C16H14FN3O8/c17-9-3-7-12(13(20(27)28)11(9)18-10(5-21)16(25)26)19(6-1-2-6)4-8(14(7)22)15(23)24/h3-4,6,10,18,21H,1-2,5H2,(H,23,24)(H,25,26)/t10-/m0/s1
InChIKeyFMVQMWVVTACPST-JTQLQIEISA-N
MW395.30 g/mol
LogP0.94
Rot. Bonds7

About 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67024116) has the molecular formula C16H14FN3O8 and a molecular weight of 395.30 g/mol. Its IUPAC name is 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID67024116
Molecular FormulaC16H14FN3O8
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC Name7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(N[C@@H](CO)C(=O)O)c(F)cc2c1=O
InChIInChI=1S/C16H14FN3O8/c17-9-3-7-12(13(20(27)28)11(9)18-10(5-21)16(25)26)19(6-1-2-6)4-8(14(7)22)15(23)24/h3-4,6,10,18,21H,1-2,5H2,(H,23,24)(H,25,26)/t10-/m0/s1
InChIKeyFMVQMWVVTACPST-JTQLQIEISA-N
XLogP0.94
TPSA172.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 67024103
7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23154651
dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate
CID 23154660
dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate
CID 23154662
7-(2-carboxy-4-hydroxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23652617
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopentyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 82251132
1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23364523
7-(2-amino-2-oxoethyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14422912
1-cyclopropyl-6,8-difluoro-4-oxo-7-(piperidin-2-ylmethylamino)quinoline-3-carboxylic acid
CID 10785808
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906
7-[(cyclohexylamino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 122197409

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (CID 67024116) is 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(N[C@@H](CO)C(=O)O)c(F)cc2c1=O.
What is the InChIKey of 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FMVQMWVVTACPST-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14FN3O8/c17-9-3-7-12(13(20(27)28)11(9)18-10(5-21)16(25)26)19(6-1-2-6)4-8(14(7)22)15(23)24/h3-4,6,10,18,21H,1-2,5H2,(H,23,24)(H,25,26)/t10-/m0/s1.
What are the key properties of 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 395.30 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67024116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).