phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone

C19H21N3O — CID 131681061

IUPACphenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESCC(C)c1ncc2c(n1)CC1CN(C(=O)c3ccccc3)CC21
InChIInChI=1S/C19H21N3O/c1-12(2)18-20-9-15-16-11-22(10-14(16)8-17(15)21-18)19(23)13-6-4-3-5-7-13/h3-7,9,12,14,16H,8,10-11H2,1-2H3
InChIKeyOWCXHUZDONHVBZ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.01
Rot. Bonds2

About phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone

phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone (PubChem CID 131681061) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.

Molecular Properties

Compound Namephenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
PubChem CID131681061
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Namephenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESCC(C)c1ncc2c(n1)CC1CN(C(=O)c3ccccc3)CC21
InChIInChI=1S/C19H21N3O/c1-12(2)18-20-9-15-16-11-22(10-14(16)8-17(15)21-18)19(23)13-6-4-3-5-7-13/h3-7,9,12,14,16H,8,10-11H2,1-2H3
InChIKeyOWCXHUZDONHVBZ-UHFFFAOYSA-N
XLogP3.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)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

2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone
CID 131680863
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120748806
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
N-[(3R,4R)-4-hydroxy-1-(2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132997
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
phenyl-[3-(2-propan-2-ylphenoxy)azetidin-1-yl]methanone
CID 59577311
(3-methylphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098465
phenyl-(3-pyridin-3-yl-4-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46846380

Frequently Asked Questions

What is the IUPAC name of phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The IUPAC name of phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone (CID 131681061) is phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.
What is the SMILES notation for phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The canonical SMILES for phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is CC(C)c1ncc2c(n1)CC1CN(C(=O)c3ccccc3)CC21.
What is the InChIKey of phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The InChIKey is OWCXHUZDONHVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-12(2)18-20-9-15-16-11-22(10-14(16)8-17(15)21-18)19(23)13-6-4-3-5-7-13/h3-7,9,12,14,16H,8,10-11H2,1-2H3.
What are the key properties of phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone has a molecular weight of 307.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is sourced from PubChem (CID 131681061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).