6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride

C17H22ClFN4O3 — CID 45259291

IUPAC6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCN(C)CC3)cc21.Cl
InChIInChI=1S/C17H21FN4O3.ClH/c1-19-22-10-12(17(24)25)16(23)11-8-13(18)15(9-14(11)22)21-5-3-4-20(2)6-7-21;/h8-10,19H,3-7H2,1-2H3,(H,24,25);1H
InChIKeyWQLFQRQNFRNJMQ-UHFFFAOYSA-N
MW384.84 g/mol
LogP1.58
Rot. Bonds3

About 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride

6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 45259291) has the molecular formula C17H22ClFN4O3 and a molecular weight of 384.84 g/mol. Its IUPAC name is 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
PubChem CID45259291
Molecular FormulaC17H22ClFN4O3
Molecular Weight384.84 g/mol
Exact Mass384.14
IUPAC Name6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCN(C)CC3)cc21.Cl
InChIInChI=1S/C17H21FN4O3.ClH/c1-19-22-10-12(17(24)25)16(23)11-8-13(18)15(9-14(11)22)21-5-3-4-20(2)6-7-21;/h8-10,19H,3-7H2,1-2H3,(H,24,25);1H
InChIKeyWQLFQRQNFRNJMQ-UHFFFAOYSA-N
XLogP1.58
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-(methylamino)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 13387914
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
6-fluoro-1-[(1R)-1-methoxypropyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 124926871
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10365327
6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 54410705
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 45259291) is 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride is CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCN(C)CC3)cc21.Cl.
What is the InChIKey of 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is WQLFQRQNFRNJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3.ClH/c1-19-22-10-12(17(24)25)16(23)11-8-13(18)15(9-14(11)22)21-5-3-4-20(2)6-7-21;/h8-10,19H,3-7H2,1-2H3,(H,24,25);1H.
What are the key properties of 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride?
6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 384.84 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45259291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).