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

C17H21ClN4O — CID 110173657

IUPAC7-chloro-3-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCCCc1nc(C)c2c(Cl)nc3ccc(OC)nc3n12
InChIInChI=1S/C17H21ClN4O/c1-4-5-6-7-8-13-19-11(2)15-16(18)20-12-9-10-14(23-3)21-17(12)22(13)15/h9-10H,4-8H2,1-3H3
InChIKeyWOJAYOUIJWJNOO-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.37
Rot. Bonds6

About 7-chloro-3-hexyl-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-hexyl-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 110173657) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 7-chloro-3-hexyl-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-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID110173657
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name7-chloro-3-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCCCc1nc(C)c2c(Cl)nc3ccc(OC)nc3n12
InChIInChI=1S/C17H21ClN4O/c1-4-5-6-7-8-13-19-11(2)15-16(18)20-12-9-10-14(23-3)21-17(12)22(13)15/h9-10H,4-8H2,1-3H3
InChIKeyWOJAYOUIJWJNOO-UHFFFAOYSA-N
XLogP4.37
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-chloro-3-hexyl-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-hexyl-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-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 110173657) is 7-chloro-3-hexyl-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-hexyl-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-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCCCCCc1nc(C)c2c(Cl)nc3ccc(OC)nc3n12.
What is the InChIKey of 7-chloro-3-hexyl-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 WOJAYOUIJWJNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-4-5-6-7-8-13-19-11(2)15-16(18)20-12-9-10-14(23-3)21-17(12)22(13)15/h9-10H,4-8H2,1-3H3.
What are the key properties of 7-chloro-3-hexyl-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-hexyl-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 332.84 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-hexyl-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 110173657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).