12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C20H17NO3 — CID 13345733

IUPAC12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESCC1CCc2c(-c3ccccc3)ccc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C20H17NO3/c1-12-7-8-15-14(13-5-3-2-4-6-13)9-10-16-18(15)21(12)11-17(19(16)22)20(23)24/h2-6,9-12H,7-8H2,1H3,(H,23,24)
InChIKeyBVIWGJLIBWHTDG-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.87
Rot. Bonds2

About 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 13345733) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID13345733
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESCC1CCc2c(-c3ccccc3)ccc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C20H17NO3/c1-12-7-8-15-14(13-5-3-2-4-6-13)9-10-16-18(15)21(12)11-17(19(16)22)20(23)24/h2-6,9-12H,7-8H2,1H3,(H,23,24)
InChIKeyBVIWGJLIBWHTDG-UHFFFAOYSA-N
XLogP3.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
CID 70531830
sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate
CID 23707410
8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 23310745
(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
(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
8-cyano-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 19776635
(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
1-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10020881
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

Frequently Asked Questions

What is the IUPAC name of 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 13345733) is 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is CC1CCc2c(-c3ccccc3)ccc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is BVIWGJLIBWHTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-12-7-8-15-14(13-5-3-2-4-6-13)9-10-16-18(15)21(12)11-17(19(16)22)20(23)24/h2-6,9-12H,7-8H2,1H3,(H,23,24).
What are the key properties of 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 13345733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).