4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H13N5O — CID 139214611

IUPAC4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc2c(nnc3c(-c4ccccc4)c(C)nn32)c(=O)[nH]1
InChIInChI=1S/C16H13N5O/c1-9-8-12-14(16(22)17-9)18-19-15-13(10(2)20-21(12)15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,17,22)
InChIKeyRANQOTZHWSGMIH-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.25
Rot. Bonds1

About 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 139214611) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID139214611
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc2c(nnc3c(-c4ccccc4)c(C)nn32)c(=O)[nH]1
InChIInChI=1S/C16H13N5O/c1-9-8-12-14(16(22)17-9)18-19-15-13(10(2)20-21(12)15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,17,22)
InChIKeyRANQOTZHWSGMIH-UHFFFAOYSA-N
XLogP2.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39347254
5-(3-chlorophenyl)-4-methyl-12-piperidin-1-yl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 135904438
4-amino-7-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 102128230
11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66507238
N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide
CID 71671238
11-cyclohexyl-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496590
11-[(4-methoxyphenyl)methyl]-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496542
N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66501703
4,7-dimethyl-N,8-diphenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 6462995
15-methyl-14-phenyl-11,12,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 628232
5-(3-chlorophenyl)-11-(2-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252325
5-(3-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239766

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 139214611) is 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1cc2c(nnc3c(-c4ccccc4)c(C)nn32)c(=O)[nH]1.
What is the InChIKey of 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is RANQOTZHWSGMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-9-8-12-14(16(22)17-9)18-19-15-13(10(2)20-21(12)15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,17,22).
What are the key properties of 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 291.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 139214611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).