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

C19H19FN4O3 — CID 167813281

IUPAC7-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
SMILESCC(NC(=O)c1cn2c3c(cc(F)cc3c1=O)CCC2C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C19H19FN4O3/c1-9-3-4-11-5-12(20)6-13-17(11)24(9)8-14(18(13)26)19(27)21-10(2)15-7-16(25)23-22-15/h5-10H,3-4H2,1-2H3,(H,21,27)(H2,22,23,25)
InChIKeyWTYHPRODBZRIJO-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.16
Rot. Bonds3

About 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

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 (PubChem CID 167813281) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID167813281
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name7-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
SMILESCC(NC(=O)c1cn2c3c(cc(F)cc3c1=O)CCC2C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C19H19FN4O3/c1-9-3-4-11-5-12(20)6-13-17(11)24(9)8-14(18(13)26)19(27)21-10(2)15-7-16(25)23-22-15/h5-10H,3-4H2,1-2H3,(H,21,27)(H2,22,23,25)
InChIKeyWTYHPRODBZRIJO-UHFFFAOYSA-N
XLogP2.16
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2S)-6-bromo-2-methyl-9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878952
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
6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878839
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-10,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 21445360
7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68923473
7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid
CID 68941954
7-[2-(2-formyloxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 87629462
7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 143226753
(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
(2R)-6-bromo-N-(3,5-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)c1cn2c3c(cc(F)cc3c1=O)CCC2C)c1cc(=O)[nH][nH]1.
What is the InChIKey of 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?
The InChIKey is WTYHPRODBZRIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-9-3-4-11-5-12(20)6-13-17(11)24(9)8-14(18(13)26)19(27)21-10(2)15-7-16(25)23-22-15/h5-10H,3-4H2,1-2H3,(H,21,27)(H2,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 370.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167813281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).