11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H13N5O2 — CID 66496102

IUPAC11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncnn2c2ccn(-c3ccccc3CO)c(=O)c12
InChIInChI=1S/C16H13N5O2/c1-10-14-13(21-16(19-10)17-9-18-21)6-7-20(15(14)23)12-5-3-2-4-11(12)8-22/h2-7,9,22H,8H2,1H3
InChIKeyBWPCTTPYVRLRKP-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.23
Rot. Bonds2

About 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496102) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496102
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncnn2c2ccn(-c3ccccc3CO)c(=O)c12
InChIInChI=1S/C16H13N5O2/c1-10-14-13(21-16(19-10)17-9-18-21)6-7-20(15(14)23)12-5-3-2-4-11(12)8-22/h2-7,9,22H,8H2,1H3
InChIKeyBWPCTTPYVRLRKP-UHFFFAOYSA-N
XLogP1.23
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-11-(2-oxo-1H-pyridin-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56921419
11-(3-fluorophenyl)-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496450
11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496374
4,8-dimethyl-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56922990
11-(furan-2-ylmethyl)-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496100
4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496447
11-(3-chloro-2-methylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496410
11-(2-hydroxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864478
8-methyl-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66489393
11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 46397649
11-(4-ethoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496415
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]acetohydrazide
CID 9078398

Frequently Asked Questions

What is the IUPAC name of 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496102) is 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncnn2c2ccn(-c3ccccc3CO)c(=O)c12.
What is the InChIKey of 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is BWPCTTPYVRLRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-10-14-13(21-16(19-10)17-9-18-21)6-7-20(15(14)23)12-5-3-2-4-11(12)8-22/h2-7,9,22H,8H2,1H3.
What are the key properties of 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 307.31 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).