9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene

C18H15ClN4O — CID 148810216

IUPAC9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
SMILESCOc1cc2c(cn1)C(c1ccccc1Cl)=NC1=C(C)CN=C1N2
InChIInChI=1S/C18H15ClN4O/c1-10-8-21-18-16(10)23-17(11-5-3-4-6-13(11)19)12-9-20-15(24-2)7-14(12)22-18/h3-7,9H,8H2,1-2H3,(H,21,22)
InChIKeyOPTPCUSMCAKIMN-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.69
Rot. Bonds2

About 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene

9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene (PubChem CID 148810216) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene.

Molecular Properties

Compound Name9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
PubChem CID148810216
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
SMILESCOc1cc2c(cn1)C(c1ccccc1Cl)=NC1=C(C)CN=C1N2
InChIInChI=1S/C18H15ClN4O/c1-10-8-21-18-16(10)23-17(11-5-3-4-6-13(11)19)12-9-20-15(24-2)7-14(12)22-18/h3-7,9H,8H2,1-2H3,(H,21,22)
InChIKeyOPTPCUSMCAKIMN-UHFFFAOYSA-N
XLogP3.69
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
The IUPAC name of 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene (CID 148810216) is 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene.
What is the SMILES notation for 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
The canonical SMILES for 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene is COc1cc2c(cn1)C(c1ccccc1Cl)=NC1=C(C)CN=C1N2.
What is the InChIKey of 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
The InChIKey is OPTPCUSMCAKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-10-8-21-18-16(10)23-17(11-5-3-4-6-13(11)19)12-9-20-15(24-2)7-14(12)22-18/h3-7,9H,8H2,1-2H3,(H,21,22).
What are the key properties of 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene has a molecular weight of 338.80 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-13-methoxy-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene is sourced from PubChem (CID 148810216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).