(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

C16H18BrNO3 — CID 11325617

IUPAC(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
SMILESCOc1cc(Br)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2
InChIInChI=1S/C16H18BrNO3/c1-20-12-7-11(17)10-8-18-5-4-16-3-2-9(19)6-13(16)21-15(12)14(10)16/h2-3,7,9,13,18-19H,4-6,8H2,1H3/t9-,13-,16-/m0/s1
InChIKeyAFUUXYKUROZLEN-LUFJJVMOSA-N
MW352.23 g/mol
LogP2.27
Rot. Bonds1

About (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (PubChem CID 11325617) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
PubChem CID11325617
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
SMILESCOc1cc(Br)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2
InChIInChI=1S/C16H18BrNO3/c1-20-12-7-11(17)10-8-18-5-4-16-3-2-9(19)6-13(16)21-15(12)14(10)16/h2-3,7,9,13,18-19H,4-6,8H2,1H3/t9-,13-,16-/m0/s1
InChIKeyAFUUXYKUROZLEN-LUFJJVMOSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The IUPAC name of (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (CID 11325617) is (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.
What is the SMILES notation for (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The canonical SMILES for (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is COc1cc(Br)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2.
What is the InChIKey of (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The InChIKey is AFUUXYKUROZLEN-LUFJJVMOSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-20-12-7-11(17)10-8-18-5-4-16-3-2-9(19)6-13(16)21-15(12)14(10)16/h2-3,7,9,13,18-19H,4-6,8H2,1H3/t9-,13-,16-/m0/s1.
What are the key properties of (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-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 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is sourced from PubChem (CID 11325617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).