(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

C16H18BrNO3 — CID 58783242

IUPAC(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
SMILESCOc1cc(Br)c2c3c1OC1C[C@@H](O)C=CC31CNCC2
InChIInChI=1S/C16H18BrNO3/c1-20-12-7-11(17)10-3-5-18-8-16-4-2-9(19)6-13(16)21-15(12)14(10)16/h2,4,7,9,13,18-19H,3,5-6,8H2,1H3/t9-,13?,16?/m0/s1
InChIKeyWFOSQZMBRIMQQQ-MECOZAJYSA-N
MW352.23 g/mol
LogP1.92
Rot. Bonds1

About (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (PubChem CID 58783242) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.

Molecular Properties

Compound Name(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
PubChem CID58783242
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
SMILESCOc1cc(Br)c2c3c1OC1C[C@@H](O)C=CC31CNCC2
InChIInChI=1S/C16H18BrNO3/c1-20-12-7-11(17)10-3-5-18-8-16-4-2-9(19)6-13(16)21-15(12)14(10)16/h2,4,7,9,13,18-19H,3,5-6,8H2,1H3/t9-,13?,16?/m0/s1
InChIKeyWFOSQZMBRIMQQQ-MECOZAJYSA-N
XLogP1.92
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The IUPAC name of (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (CID 58783242) is (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.
What is the SMILES notation for (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The canonical SMILES for (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is COc1cc(Br)c2c3c1OC1C[C@@H](O)C=CC31CNCC2.
What is the InChIKey of (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The InChIKey is WFOSQZMBRIMQQQ-MECOZAJYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-20-12-7-11(17)10-3-5-18-8-16-4-2-9(19)6-13(16)21-15(12)14(10)16/h2,4,7,9,13,18-19H,3,5-6,8H2,1H3/t9-,13?,16?/m0/s1.
What are the key properties of (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol has a molecular weight of 352.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is sourced from PubChem (CID 58783242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).