3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C18H14ClFN4O — CID 42629470

IUPAC3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccc(Cl)cc4F)n3c2n1
InChIInChI=1S/C18H14ClFN4O/c1-9-16-10(2)22-17(12-5-4-11(19)8-13(12)20)24(16)18-14(21-9)6-7-15(23-18)25-3/h4-8H,1-3H3
InChIKeyKAWALVQWDXDFMZ-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.36
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42629470) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42629470
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccc(Cl)cc4F)n3c2n1
InChIInChI=1S/C18H14ClFN4O/c1-9-16-10(2)22-17(12-5-4-11(19)8-13(12)20)24(16)18-14(21-9)6-7-15(23-18)25-3/h4-8H,1-3H3
InChIKeyKAWALVQWDXDFMZ-UHFFFAOYSA-N
XLogP4.36
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42629470) is 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4ccc(Cl)cc4F)n3c2n1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is KAWALVQWDXDFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-9-16-10(2)22-17(12-5-4-11(19)8-13(12)20)24(16)18-14(21-9)6-7-15(23-18)25-3/h4-8H,1-3H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 356.79 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42629470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).