3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C20H23ClN4O2 — CID 11222924

IUPAC3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCC(OC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIInChI=1S/C20H23ClN4O2/c1-4-5-17(27-3)23-10-11-24-18-16(23)12-13(2)22-19(18)25(20(24)26)15-8-6-14(21)7-9-15/h6-9,12,17H,4-5,10-11H2,1-3H3
InChIKeyWDFMUQGJYGNWBY-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.74
Rot. Bonds5

About 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 11222924) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID11222924
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCC(OC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIInChI=1S/C20H23ClN4O2/c1-4-5-17(27-3)23-10-11-24-18-16(23)12-13(2)22-19(18)25(20(24)26)15-8-6-14(21)7-9-15/h6-9,12,17H,4-5,10-11H2,1-3H3
InChIKeyWDFMUQGJYGNWBY-UHFFFAOYSA-N
XLogP3.74
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 11222924) is 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCCC(OC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32.
What is the InChIKey of 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is WDFMUQGJYGNWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-4-5-17(27-3)23-10-11-24-18-16(23)12-13(2)22-19(18)25(20(24)26)15-8-6-14(21)7-9-15/h6-9,12,17H,4-5,10-11H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 386.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 11222924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).