(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

C24H23N3O — CID 156610145

IUPAC(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCc1ccc(C(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c(C)c1
InChIInChI=1S/C24H23N3O/c1-15-8-10-19(16(2)12-15)24(28)27-18-9-11-22(27)20-14-25-23(26-21(20)13-18)17-6-4-3-5-7-17/h3-8,10,12,14,18,22H,9,11,13H2,1-2H3
InChIKeyVBQQHTJPWPPYRO-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.66
Rot. Bonds2

About (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (PubChem CID 156610145) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
PubChem CID156610145
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCc1ccc(C(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c(C)c1
InChIInChI=1S/C24H23N3O/c1-15-8-10-19(16(2)12-15)24(28)27-18-9-11-22(27)20-14-25-23(26-21(20)13-18)17-6-4-3-5-7-17/h3-8,10,12,14,18,22H,9,11,13H2,1-2H3
InChIKeyVBQQHTJPWPPYRO-UHFFFAOYSA-N
XLogP4.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196732
(1R,9S)-N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196704
N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610004
2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 110196710
(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610057
cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610116
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196669
1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 156609983
(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196722
(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196614
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
CID 156609967
12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609976

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (CID 156610145) is (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is Cc1ccc(C(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The InChIKey is VBQQHTJPWPPYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-15-8-10-19(16(2)12-15)24(28)27-18-9-11-22(27)20-14-25-23(26-21(20)13-18)17-6-4-3-5-7-17/h3-8,10,12,14,18,22H,9,11,13H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is sourced from PubChem (CID 156610145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).