3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one

C20H21FN4O — CID 90628257

IUPAC3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CCc1ccc(C)c(F)c1)C3
InChIInChI=1S/C20H21FN4O/c1-13-3-4-15(10-17(13)21)5-6-20(26)24-8-7-18-16(12-24)11-22-19-9-14(2)23-25(18)19/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyMPYJNOYQAORVML-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.00
Rot. Bonds3

About 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one

3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one (PubChem CID 90628257) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
PubChem CID90628257
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CCc1ccc(C)c(F)c1)C3
InChIInChI=1S/C20H21FN4O/c1-13-3-4-15(10-17(13)21)5-6-20(26)24-8-7-18-16(12-24)11-22-19-9-14(2)23-25(18)19/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyMPYJNOYQAORVML-UHFFFAOYSA-N
XLogP3.00
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one (CID 90628257) is 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one is Cc1cc2ncc3c(n2n1)CCN(C(=O)CCc1ccc(C)c(F)c1)C3.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The InChIKey is MPYJNOYQAORVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-13-3-4-15(10-17(13)21)5-6-20(26)24-8-7-18-16(12-24)11-22-19-9-14(2)23-25(18)19/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one has a molecular weight of 352.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one is sourced from PubChem (CID 90628257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).