2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol

C16H11BrFNO2S — CID 90062059

IUPAC2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol
SMILESOC(CBr)c1ccc2c(n1)-c1c(sc3c(F)cccc13)CO2
InChIInChI=1S/C16H11BrFNO2S/c17-6-11(20)10-4-5-12-15(19-10)14-8-2-1-3-9(18)16(8)22-13(14)7-21-12/h1-5,11,20H,6-7H2
InChIKeyJZJBZCOVJOGJDF-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.42
Rot. Bonds2

About 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol

2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol (PubChem CID 90062059) has the molecular formula C16H11BrFNO2S and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol.

Molecular Properties

Compound Name2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol
PubChem CID90062059
Molecular FormulaC16H11BrFNO2S
Molecular Weight380.24 g/mol
Exact Mass378.97
IUPAC Name2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol
SMILESOC(CBr)c1ccc2c(n1)-c1c(sc3c(F)cccc13)CO2
InChIInChI=1S/C16H11BrFNO2S/c17-6-11(20)10-4-5-12-15(19-10)14-8-2-1-3-9(18)16(8)22-13(14)7-21-12/h1-5,11,20H,6-7H2
InChIKeyJZJBZCOVJOGJDF-UHFFFAOYSA-N
XLogP4.42
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol?
The IUPAC name of 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol (CID 90062059) is 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol.
What is the SMILES notation for 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol?
The canonical SMILES for 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol is OC(CBr)c1ccc2c(n1)-c1c(sc3c(F)cccc13)CO2.
What is the InChIKey of 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol?
The InChIKey is JZJBZCOVJOGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2S/c17-6-11(20)10-4-5-12-15(19-10)14-8-2-1-3-9(18)16(8)22-13(14)7-21-12/h1-5,11,20H,6-7H2.
What are the key properties of 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol?
2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol has a molecular weight of 380.24 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)ethanol is sourced from PubChem (CID 90062059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).