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

C17H19ClFN3O3 — CID 67883129

IUPAC5-(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
SMILESCC1Cc2c(N3CCC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl
InChIInChI=1S/C17H18FN3O3.ClH/c1-8-4-10-14-11(16(22)12(17(23)24)7-21(8)14)5-13(18)15(10)20-3-2-9(19)6-20;/h5,7-9H,2-4,6,19H2,1H3,(H,23,24);1H
InChIKeyBUVUYKXREYPBAF-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.92
Rot. Bonds2

About 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

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 (PubChem CID 67883129) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID67883129
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name5-(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
SMILESCC1Cc2c(N3CCC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl
InChIInChI=1S/C17H18FN3O3.ClH/c1-8-4-10-14-11(16(22)12(17(23)24)7-21(8)14)5-13(18)15(10)20-3-2-9(19)6-20;/h5,7-9H,2-4,6,19H2,1H3,(H,23,24);1H
InChIKeyBUVUYKXREYPBAF-UHFFFAOYSA-N
XLogP1.92
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
(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
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
(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)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170194549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cc2c(N3CCC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl.
What is the InChIKey of 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?
The InChIKey is BUVUYKXREYPBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3.ClH/c1-8-4-10-14-11(16(22)12(17(23)24)7-21(8)14)5-13(18)15(10)20-3-2-9(19)6-20;/h5,7-9H,2-4,6,19H2,1H3,(H,23,24);1H.
What are the key properties of 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?
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 has a molecular weight of 367.81 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67883129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).