4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

C17H16ClN5O — CID 2822615

IUPAC4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCc1nn(C)c2ncc3c(=O)n(Cc4ccccc4Cl)n(C)c3c12
InChIInChI=1S/C17H16ClN5O/c1-10-14-15-12(8-19-16(14)21(2)20-10)17(24)23(22(15)3)9-11-6-4-5-7-13(11)18/h4-8H,9H2,1-3H3
InChIKeyXVBFQRPZTBMNIX-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.63
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (PubChem CID 2822615) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
PubChem CID2822615
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCc1nn(C)c2ncc3c(=O)n(Cc4ccccc4Cl)n(C)c3c12
InChIInChI=1S/C17H16ClN5O/c1-10-14-15-12(8-19-16(14)21(2)20-10)17(24)23(22(15)3)9-11-6-4-5-7-13(11)18/h4-8H,9H2,1-3H3
InChIKeyXVBFQRPZTBMNIX-UHFFFAOYSA-N
XLogP2.63
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (CID 2822615) is 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is Cc1nn(C)c2ncc3c(=O)n(Cc4ccccc4Cl)n(C)c3c12.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The InChIKey is XVBFQRPZTBMNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-10-14-15-12(8-19-16(14)21(2)20-10)17(24)23(22(15)3)9-11-6-4-5-7-13(11)18/h4-8H,9H2,1-3H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one has a molecular weight of 341.80 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-3,10,12-trimethyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is sourced from PubChem (CID 2822615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).