7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride

C21H21ClFN3O2 — CID 19065028

IUPAC7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCC1CCc2cc(F)cc3c(=O)c(C(=O)NCCc4ccncc4)cn1c23.Cl
InChIInChI=1S/C21H20FN3O2.ClH/c1-13-2-3-15-10-16(22)11-17-19(15)25(13)12-18(20(17)26)21(27)24-9-6-14-4-7-23-8-5-14;/h4-5,7-8,10-13H,2-3,6,9H2,1H3,(H,24,27);1H
InChIKeyFJKVTCXLFDMRDD-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.44
Rot. Bonds4

About 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride

7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (PubChem CID 19065028) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
PubChem CID19065028
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCC1CCc2cc(F)cc3c(=O)c(C(=O)NCCc4ccncc4)cn1c23.Cl
InChIInChI=1S/C21H20FN3O2.ClH/c1-13-2-3-15-10-16(22)11-17-19(15)25(13)12-18(20(17)26)21(27)24-9-6-14-4-7-23-8-5-14;/h4-5,7-8,10-13H,2-3,6,9H2,1H3,(H,24,27);1H
InChIKeyFJKVTCXLFDMRDD-UHFFFAOYSA-N
XLogP3.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-12-methyl-4-oxo-N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 167813281
zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate
CID 139176196
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54687566
(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 171674505
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801670
(2R)-6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878947
7-fluoro-4-hydroxy-12-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 155537480
7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68938631
7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
CID 54696372
8-fluoro-1-methyl-4-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 43832085
2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride
CID 54746842
(2S)-2-methyl-9-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878708

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The IUPAC name of 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (CID 19065028) is 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.
What is the SMILES notation for 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The canonical SMILES for 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is CC1CCc2cc(F)cc3c(=O)c(C(=O)NCCc4ccncc4)cn1c23.Cl.
What is the InChIKey of 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The InChIKey is FJKVTCXLFDMRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2.ClH/c1-13-2-3-15-10-16(22)11-17-19(15)25(13)12-18(20(17)26)21(27)24-9-6-14-4-7-23-8-5-14;/h4-5,7-8,10-13H,2-3,6,9H2,1H3,(H,24,27);1H.
What are the key properties of 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride has a molecular weight of 401.87 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is sourced from PubChem (CID 19065028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).