(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride

C16H22ClNO3 — CID 138397835

IUPAC(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride
SMILESCO[C@H]1C=CC2CCN3CCC4=C(CC(=O)OC4)[C@]23C1.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h2-3,12-13H,4-10H2,1H3;1H/t12?,13-,16-;/m0./s1
InChIKeyYDPYXQDVDJPXQZ-WDXUOIDCSA-N
MW311.81 g/mol
LogP2.09
Rot. Bonds1

About (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride

(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride (PubChem CID 138397835) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride.

Molecular Properties

Compound Name(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride
PubChem CID138397835
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride
SMILESCO[C@H]1C=CC2CCN3CCC4=C(CC(=O)OC4)[C@]23C1.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h2-3,12-13H,4-10H2,1H3;1H/t12?,13-,16-;/m0./s1
InChIKeyYDPYXQDVDJPXQZ-WDXUOIDCSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride 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 (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride?
The IUPAC name of (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride (CID 138397835) is (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride.
What is the SMILES notation for (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride?
The canonical SMILES for (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride is CO[C@H]1C=CC2CCN3CCC4=C(CC(=O)OC4)[C@]23C1.Cl.
What is the InChIKey of (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride?
The InChIKey is YDPYXQDVDJPXQZ-WDXUOIDCSA-N. The full InChI is InChI=1S/C16H21NO3.ClH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h2-3,12-13H,4-10H2,1H3;1H/t12?,13-,16-;/m0./s1.
What are the key properties of (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride?
(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride is sourced from PubChem (CID 138397835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).