(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C24H21NO3 — CID 10499461

IUPAC(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@]12O[C@](c3ccccc3)(C(=O)c3ccccc31)[C@@H](c1ccccc1)N2C
InChIInChI=1S/C24H21NO3/c1-25-21(17-11-5-3-6-12-17)23(18-13-7-4-8-14-18)22(26)19-15-9-10-16-20(19)24(25,27-2)28-23/h3-16,21H,1-2H3/t21-,23+,24+/m1/s1
InChIKeyDAQLSYRIDCBQKF-NHTMILBNSA-N
MW371.44 g/mol
LogP4.24
Rot. Bonds3

About (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 10499461) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID10499461
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@]12O[C@](c3ccccc3)(C(=O)c3ccccc31)[C@@H](c1ccccc1)N2C
InChIInChI=1S/C24H21NO3/c1-25-21(17-11-5-3-6-12-17)23(18-13-7-4-8-14-18)22(26)19-15-9-10-16-20(19)24(25,27-2)28-23/h3-16,21H,1-2H3/t21-,23+,24+/m1/s1
InChIKeyDAQLSYRIDCBQKF-NHTMILBNSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 10499461) is (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@]12O[C@](c3ccccc3)(C(=O)c3ccccc31)[C@@H](c1ccccc1)N2C.
What is the InChIKey of (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is DAQLSYRIDCBQKF-NHTMILBNSA-N. The full InChI is InChI=1S/C24H21NO3/c1-25-21(17-11-5-3-6-12-17)23(18-13-7-4-8-14-18)22(26)19-15-9-10-16-20(19)24(25,27-2)28-23/h3-16,21H,1-2H3/t21-,23+,24+/m1/s1.
What are the key properties of (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 371.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 10499461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).