5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride

C18H21ClF2N4O3 — CID 70438834

IUPAC5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
SMILESCC1CN(c2c(F)c(C3(N)CC3)c3c(=O)c(C(=O)O)c[nH]c3c2F)CCN1.Cl
InChIInChI=1S/C18H20F2N4O3.ClH/c1-8-7-24(5-4-22-8)15-12(19)11(18(21)2-3-18)10-14(13(15)20)23-6-9(16(10)25)17(26)27;/h6,8,22H,2-5,7,21H2,1H3,(H,23,25)(H,26,27);1H
InChIKeyQEXWPUJFJQYWPB-UHFFFAOYSA-N
MW414.84 g/mol
LogP1.67
Rot. Bonds3

About 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride

5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride (PubChem CID 70438834) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
PubChem CID70438834
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC Name5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
SMILESCC1CN(c2c(F)c(C3(N)CC3)c3c(=O)c(C(=O)O)c[nH]c3c2F)CCN1.Cl
InChIInChI=1S/C18H20F2N4O3.ClH/c1-8-7-24(5-4-22-8)15-12(19)11(18(21)2-3-18)10-14(13(15)20)23-6-9(16(10)25)17(26)27;/h6,8,22H,2-5,7,21H2,1H3,(H,23,25)(H,26,27);1H
InChIKeyQEXWPUJFJQYWPB-UHFFFAOYSA-N
XLogP1.67
TPSA111.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride (CID 70438834) is 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride is CC1CN(c2c(F)c(C3(N)CC3)c3c(=O)c(C(=O)O)c[nH]c3c2F)CCN1.Cl.
What is the InChIKey of 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The InChIKey is QEXWPUJFJQYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3.ClH/c1-8-7-24(5-4-22-8)15-12(19)11(18(21)2-3-18)10-14(13(15)20)23-6-9(16(10)25)17(26)27;/h6,8,22H,2-5,7,21H2,1H3,(H,23,25)(H,26,27);1H.
What are the key properties of 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride has a molecular weight of 414.84 g/mol, XLogP of 1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminocyclopropyl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70438834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).