5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one

C20H22N2O2 — CID 627978

IUPAC5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one
SMILESCOc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-19(2)13-20(3)16-12-15(24-4)10-11-17(16)22(19)18(23)21(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyKEKXZHWWNWDHNT-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.54
Rot. Bonds2

About 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one

5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one (PubChem CID 627978) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one.

Molecular Properties

Compound Name5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one
PubChem CID627978
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one
SMILESCOc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-19(2)13-20(3)16-12-15(24-4)10-11-17(16)22(19)18(23)21(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyKEKXZHWWNWDHNT-UHFFFAOYSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one?
The IUPAC name of 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one (CID 627978) is 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one.
What is the SMILES notation for 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one?
The canonical SMILES for 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one is COc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1.
What is the InChIKey of 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one?
The InChIKey is KEKXZHWWNWDHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-19(2)13-20(3)16-12-15(24-4)10-11-17(16)22(19)18(23)21(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one?
5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one has a molecular weight of 322.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8,11,11-trimethyl-9-phenyl-1,9-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-10-one is sourced from PubChem (CID 627978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).