5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride

C19H23ClFN3O3 — CID 67754534

IUPAC5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
SMILESCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CC4C)CCN1C.Cl
InChIInChI=1S/C19H22FN3O3.ClH/c1-10-6-12-16-13(18(24)14(19(25)26)9-23(10)16)7-15(20)17(12)22-5-4-21(3)11(2)8-22;/h7,9-11H,4-6,8H2,1-3H3,(H,25,26);1H
InChIKeyNARVGTPPFAULIZ-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.52
Rot. Bonds2

About 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride

5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride (PubChem CID 67754534) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
PubChem CID67754534
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
SMILESCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CC4C)CCN1C.Cl
InChIInChI=1S/C19H22FN3O3.ClH/c1-10-6-12-16-13(18(24)14(19(25)26)9-23(10)16)7-15(20)17(12)22-5-4-21(3)11(2)8-22;/h7,9-11H,4-6,8H2,1-3H3,(H,25,26);1H
InChIKeyNARVGTPPFAULIZ-UHFFFAOYSA-N
XLogP2.52
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride with MolForge

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Related Compounds

5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 18649749
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
(12R)-7-fluoro-8-[(3S)-3-hydroxypiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 93077281
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
(12S)-8-(3-ethyl-4-hydroxypiperidin-1-yl)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10221867
(2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573487
8-[(4S)-4-acetyloxy-3-methylpiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354576
(12S)-7-fluoro-8-[4-hydroxy-3-methyl-4-(trifluoromethyl)piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10114251
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride?
The IUPAC name of 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride (CID 67754534) is 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride is CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CC4C)CCN1C.Cl.
What is the InChIKey of 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride?
The InChIKey is NARVGTPPFAULIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3.ClH/c1-10-6-12-16-13(18(24)14(19(25)26)9-23(10)16)7-15(20)17(12)22-5-4-21(3)11(2)8-22;/h7,9-11H,4-6,8H2,1-3H3,(H,25,26);1H.
What are the key properties of 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride?
5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride has a molecular weight of 395.86 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 67754534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).