3-(4-chloro-3-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

C20H21ClN4O — CID 90628259

IUPAC3-(4-chloro-3-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(Cl)c(C)c1)C3
InChIInChI=1S/C20H21ClN4O/c1-13-9-15(3-5-17(13)21)4-6-20(26)24-8-7-18-16(12-24)11-22-19-10-14(2)23-25(18)19/h3,5,9-11H,4,6-8,12H2,1-2H3
InChIKeyZJGNUJHOUPPZNC-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.52
Rot. Bonds3

About 3-(4-chloro-3-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-(4-chloro-3-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 90628259) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-(4-chloro-3-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-(4-chloro-3-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 CID90628259
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name3-(4-chloro-3-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(Cl)c(C)c1)C3
InChIInChI=1S/C20H21ClN4O/c1-13-9-15(3-5-17(13)21)4-6-20(26)24-8-7-18-16(12-24)11-22-19-10-14(2)23-25(18)19/h3,5,9-11H,4,6-8,12H2,1-2H3
InChIKeyZJGNUJHOUPPZNC-UHFFFAOYSA-N
XLogP3.52
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chloro-3-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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-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-(4-chloro-3-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 90628259) is 3-(4-chloro-3-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-(4-chloro-3-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-(4-chloro-3-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(Cl)c(C)c1)C3.
What is the InChIKey of 3-(4-chloro-3-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 ZJGNUJHOUPPZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-13-9-15(3-5-17(13)21)4-6-20(26)24-8-7-18-16(12-24)11-22-19-10-14(2)23-25(18)19/h3,5,9-11H,4,6-8,12H2,1-2H3.
What are the key properties of 3-(4-chloro-3-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-(4-chloro-3-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 368.87 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-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 90628259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).