(1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one

C15H17NO3 — CID 132561798

IUPAC(1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one
SMILESCOC1=C[C@@]23C=C[C@@H]1[C@H]1C=C[C@]2(COC3)C(=O)N1C
InChIInChI=1S/C15H17NO3/c1-16-11-4-6-15(13(16)17)9-19-8-14(15)5-3-10(11)12(7-14)18-2/h3-7,10-11H,8-9H2,1-2H3/t10-,11-,14-,15+/m1/s1
InChIKeyDHLZHOHYQVBTSA-FKGLVLAHSA-N
MW259.31 g/mol
LogP1.12
Rot. Bonds1

About (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one

(1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one (PubChem CID 132561798) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one.

Molecular Properties

Compound Name(1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one
PubChem CID132561798
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one
SMILESCOC1=C[C@@]23C=C[C@@H]1[C@H]1C=C[C@]2(COC3)C(=O)N1C
InChIInChI=1S/C15H17NO3/c1-16-11-4-6-15(13(16)17)9-19-8-14(15)5-3-10(11)12(7-14)18-2/h3-7,10-11H,8-9H2,1-2H3/t10-,11-,14-,15+/m1/s1
InChIKeyDHLZHOHYQVBTSA-FKGLVLAHSA-N
XLogP1.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
The IUPAC name of (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one (CID 132561798) is (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one.
What is the SMILES notation for (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
The canonical SMILES for (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one is COC1=C[C@@]23C=C[C@@H]1[C@H]1C=C[C@]2(COC3)C(=O)N1C.
What is the InChIKey of (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
The InChIKey is DHLZHOHYQVBTSA-FKGLVLAHSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-11-4-6-15(13(16)17)9-19-8-14(15)5-3-10(11)12(7-14)18-2/h3-7,10-11H,8-9H2,1-2H3/t10-,11-,14-,15+/m1/s1.
What are the key properties of (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
(1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one has a molecular weight of 259.31 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R)-10-methoxy-7-methyl-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one is sourced from PubChem (CID 132561798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).