(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one

C18H23NO3 — CID 139039033

IUPAC(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=O)C[C@]13CCCN3CC2
InChIInChI=1S/C18H23NO3/c1-21-16-8-12-4-7-19-6-3-5-18(19)11-13(20)9-15(18)14(12)10-17(16)22-2/h8,10,15H,3-7,9,11H2,1-2H3/t15-,18+/m0/s1
InChIKeyXYNNJQFXZZAHHZ-MAUKXSAKSA-N
MW301.39 g/mol
LogP2.54
Rot. Bonds2

About (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one

(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one (PubChem CID 139039033) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one.

Molecular Properties

Compound Name(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one
PubChem CID139039033
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=O)C[C@]13CCCN3CC2
InChIInChI=1S/C18H23NO3/c1-21-16-8-12-4-7-19-6-3-5-18(19)11-13(20)9-15(18)14(12)10-17(16)22-2/h8,10,15H,3-7,9,11H2,1-2H3/t15-,18+/m0/s1
InChIKeyXYNNJQFXZZAHHZ-MAUKXSAKSA-N
XLogP2.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one?
The IUPAC name of (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one (CID 139039033) is (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one.
What is the SMILES notation for (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one?
The canonical SMILES for (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one is COc1cc2c(cc1OC)[C@@H]1CC(=O)C[C@]13CCCN3CC2.
What is the InChIKey of (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one?
The InChIKey is XYNNJQFXZZAHHZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-16-8-12-4-7-19-6-3-5-18(19)11-13(20)9-15(18)14(12)10-17(16)22-2/h8,10,15H,3-7,9,11H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one?
(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one is sourced from PubChem (CID 139039033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).