(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone

C20H21N3O — CID 156610068

IUPAC(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone
SMILESCc1ncc2c(n1)CC1CCC2N1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O/c1-13-21-12-16-17(22-13)11-15-7-8-18(16)23(15)19(24)20(9-10-20)14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3
InChIKeyGTNLEHXDNPBJFG-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.11
Rot. Bonds2

About (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone

(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone (PubChem CID 156610068) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone
PubChem CID156610068
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone
SMILESCc1ncc2c(n1)CC1CCC2N1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O/c1-13-21-12-16-17(22-13)11-15-7-8-18(16)23(15)19(24)20(9-10-20)14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3
InChIKeyGTNLEHXDNPBJFG-UHFFFAOYSA-N
XLogP3.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone 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

Rel-2-(3-fluorophenyl)-1-[(5R,8S)-2-phenyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]ethanone
CID 110196680
7-(4-Isopropylbenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45226122
Cyclohexyl[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-YL]methanone
CID 110196735
1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one
CID 110196743
Rel-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-2-methyl-1-propanone
CID 110196745
cyclobutyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196747
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone
CID 110196760
Rel-2-cyclopentyl-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]ethanone
CID 110196777
Rel-cyclopentyl[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]methanone
CID 110196784
Rel-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-2-phenylethanone
CID 110196798
[3-[6-(2-Aminopyrimidin-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 86304146
[(6R)-2-(cyclopropylmethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200200

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone?
The IUPAC name of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone (CID 156610068) is (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone?
The canonical SMILES for (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone is Cc1ncc2c(n1)CC1CCC2N1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone?
The InChIKey is GTNLEHXDNPBJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-21-12-16-17(22-13)11-15-7-8-18(16)23(15)19(24)20(9-10-20)14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3.
What are the key properties of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone?
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone has a molecular weight of 319.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 156610068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).