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

C17H19ClN4O — CID 46831670

IUPAC7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C)nc(C4CCCCC4)n3c2n1
InChIInChI=1S/C17H19ClN4O/c1-10-14-15(18)20-12-8-9-13(23-2)21-17(12)22(14)16(19-10)11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3
InChIKeyWENSAVGRXWIHSG-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.30
Rot. Bonds2

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

7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46831670) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46831670
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C)nc(C4CCCCC4)n3c2n1
InChIInChI=1S/C17H19ClN4O/c1-10-14-15(18)20-12-8-9-13(23-2)21-17(12)22(14)16(19-10)11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3
InChIKeyWENSAVGRXWIHSG-UHFFFAOYSA-N
XLogP4.30
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-cyclohexyl-12-methoxy-5-methyl-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-3-cyclohexyl-12-methoxy-5-methyl-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-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46831670) is 7-chloro-3-cyclohexyl-12-methoxy-5-methyl-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-3-cyclohexyl-12-methoxy-5-methyl-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-3-cyclohexyl-12-methoxy-5-methyl-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(C4CCCCC4)n3c2n1.
What is the InChIKey of 7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is WENSAVGRXWIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-10-14-15(18)20-12-8-9-13(23-2)21-17(12)22(14)16(19-10)11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 330.82 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 46831670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).