(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C19H23NO2 — CID 14698188

IUPAC(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C(C)C(=O)C3
InChIInChI=1S/C19H23NO2/c1-12-8-16-17-9-13-4-5-14(22-3)10-15(13)19(16,11-18(12)21)6-7-20(17)2/h4-5,8,10,16-17H,6-7,9,11H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyXZNGKMHNSCKNRJ-YQVWRLOYSA-N
MW297.40 g/mol
LogP2.73
Rot. Bonds1

About (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 14698188) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID14698188
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C(C)C(=O)C3
InChIInChI=1S/C19H23NO2/c1-12-8-16-17-9-13-4-5-14(22-3)10-15(13)19(16,11-18(12)21)6-7-20(17)2/h4-5,8,10,16-17H,6-7,9,11H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyXZNGKMHNSCKNRJ-YQVWRLOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 14698188) is (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C(C)C(=O)C3.
What is the InChIKey of (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is XZNGKMHNSCKNRJ-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-12-8-16-17-9-13-4-5-14(22-3)10-15(13)19(16,11-18(12)21)6-7-20(17)2/h4-5,8,10,16-17H,6-7,9,11H2,1-3H3/t16-,17+,19+/m0/s1.
What are the key properties of (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 297.40 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 14698188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).