(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C21H24N2O3 — CID 86771837

IUPAC(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O3/c1-13(2)14-8-10-15(11-9-14)23-20(24)22-17-12-21(23,3)26-19-16(17)6-5-7-18(19)25-4/h5-11,13,17H,12H2,1-4H3,(H,22,24)/t17-,21+/m0/s1
InChIKeyKCEZCUFDZWHVIR-LAUBAEHRSA-N
MW352.43 g/mol
LogP4.59
Rot. Bonds3

About (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 86771837) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID86771837
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O3/c1-13(2)14-8-10-15(11-9-14)23-20(24)22-17-12-21(23,3)26-19-16(17)6-5-7-18(19)25-4/h5-11,13,17H,12H2,1-4H3,(H,22,24)/t17-,21+/m0/s1
InChIKeyKCEZCUFDZWHVIR-LAUBAEHRSA-N
XLogP4.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 86771837) is (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1ccc(C(C)C)cc1.
What is the InChIKey of (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is KCEZCUFDZWHVIR-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(2)14-8-10-15(11-9-14)23-20(24)22-17-12-21(23,3)26-19-16(17)6-5-7-18(19)25-4/h5-11,13,17H,12H2,1-4H3,(H,22,24)/t17-,21+/m0/s1.
What are the key properties of (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 352.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 86771837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).