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

C15H17ClN4O — CID 110173700

IUPAC7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C)nc(CC(C)C)n3c2n1
InChIInChI=1S/C15H17ClN4O/c1-8(2)7-11-17-9(3)13-14(16)18-10-5-6-12(21-4)19-15(10)20(11)13/h5-6,8H,7H2,1-4H3
InChIKeyFPIIGLKSQVZNOB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.45
Rot. Bonds3

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

7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 110173700) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-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-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID110173700
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(Cl)c3c(C)nc(CC(C)C)n3c2n1
InChIInChI=1S/C15H17ClN4O/c1-8(2)7-11-17-9(3)13-14(16)18-10-5-6-12(21-4)19-15(10)20(11)13/h5-6,8H,7H2,1-4H3
InChIKeyFPIIGLKSQVZNOB-UHFFFAOYSA-N
XLogP3.45
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-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-5-methyl-3-(2-methylpropyl)-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-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 110173700) is 7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-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-5-methyl-3-(2-methylpropyl)-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-5-methyl-3-(2-methylpropyl)-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(CC(C)C)n3c2n1.
What is the InChIKey of 7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is FPIIGLKSQVZNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-8(2)7-11-17-9(3)13-14(16)18-10-5-6-12(21-4)19-15(10)20(11)13/h5-6,8H,7H2,1-4H3.
What are the key properties of 7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 304.78 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 110173700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).