7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C19H23ClFN3O3 — CID 66781301

IUPAC7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESN[C@@H]1CCCCN(c2c(F)cc3c(c2Cl)N(C2CC2)CC(C(=O)O)C3=O)C1
InChIInChI=1S/C19H23ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,10-11,13H,1-6,8-9,22H2,(H,26,27)/t10-,13?/m1/s1
InChIKeyGQOOJYMGLUZBNJ-VUUHIHSGSA-N
MW395.86 g/mol
LogP2.66
Rot. Bonds3

About 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 66781301) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
PubChem CID66781301
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESN[C@@H]1CCCCN(c2c(F)cc3c(c2Cl)N(C2CC2)CC(C(=O)O)C3=O)C1
InChIInChI=1S/C19H23ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,10-11,13H,1-6,8-9,22H2,(H,26,27)/t10-,13?/m1/s1
InChIKeyGQOOJYMGLUZBNJ-VUUHIHSGSA-N
XLogP2.66
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665
7-(3-aminopyrrolidin-1-yl)-1-ethyl-6-fluoro-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 151497032
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid
CID 88500875
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169435642

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 66781301) is 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is N[C@@H]1CCCCN(c2c(F)cc3c(c2Cl)N(C2CC2)CC(C(=O)O)C3=O)C1.
What is the InChIKey of 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The InChIKey is GQOOJYMGLUZBNJ-VUUHIHSGSA-N. The full InChI is InChI=1S/C19H23ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,10-11,13H,1-6,8-9,22H2,(H,26,27)/t10-,13?/m1/s1.
What are the key properties of 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 395.86 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 66781301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).