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

C12H11ClN4O — CID 46831367

IUPAC7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C)nc(C)n3c2n1
InChIInChI=1S/C12H11ClN4O/c1-6-10-11(13)15-8-4-5-9(18-3)16-12(8)17(10)7(2)14-6/h4-5H,1-3H3
InChIKeyIUHKXRMHCCGYHF-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.56
Rot. Bonds1

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

7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46831367) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46831367
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C)nc(C)n3c2n1
InChIInChI=1S/C12H11ClN4O/c1-6-10-11(13)15-8-4-5-9(18-3)16-12(8)17(10)7(2)14-6/h4-5H,1-3H3
InChIKeyIUHKXRMHCCGYHF-UHFFFAOYSA-N
XLogP2.56
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-12-methoxy-3,5-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 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46831367) is 7-chloro-12-methoxy-3,5-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 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(Cl)c3c(C)nc(C)n3c2n1.
What is the InChIKey of 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is IUHKXRMHCCGYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c1-6-10-11(13)15-8-4-5-9(18-3)16-12(8)17(10)7(2)14-6/h4-5H,1-3H3.
What are the key properties of 7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-chloro-12-methoxy-3,5-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 262.70 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-12-methoxy-3,5-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 46831367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).