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)ethanone

C16H9BrFNO2S — CID 90062046

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)ethanone
SMILESO=C(CBr)c1ccc2c(n1)-c1c(sc3c(F)cccc13)CO2
InChIInChI=1S/C16H9BrFNO2S/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/h1-5H,6-7H2
InChIKeyLRAIFFGNRCCYPN-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.57
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)ethanone

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)ethanone (PubChem CID 90062046) has the molecular formula C16H9BrFNO2S and a molecular weight of 378.22 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)ethanone.

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)ethanone
PubChem CID90062046
Molecular FormulaC16H9BrFNO2S
Molecular Weight378.22 g/mol
Exact Mass376.95
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)ethanone
SMILESO=C(CBr)c1ccc2c(n1)-c1c(sc3c(F)cccc13)CO2
InChIInChI=1S/C16H9BrFNO2S/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/h1-5H,6-7H2
InChIKeyLRAIFFGNRCCYPN-UHFFFAOYSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
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)ethanone?
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)ethanone (CID 90062046) 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)ethanone.
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)ethanone?
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)ethanone is O=C(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)ethanone?
The InChIKey is LRAIFFGNRCCYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFNO2S/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/h1-5H,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)ethanone?
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)ethanone has a molecular weight of 378.22 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 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)ethanone is sourced from PubChem (CID 90062046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).