5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene

C21H18BrNO — CID 102435751

IUPAC5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene
SMILESBrc1ccc2c3c(ccc2c1)OC1CCCN1C3c1ccccc1
InChIInChI=1S/C21H18BrNO/c22-16-9-10-17-15(13-16)8-11-18-20(17)21(14-5-2-1-3-6-14)23-12-4-7-19(23)24-18/h1-3,5-6,8-11,13,19,21H,4,7,12H2
InChIKeyJRYYMAWFQXPTMU-UHFFFAOYSA-N
MW380.29 g/mol
LogP5.51
Rot. Bonds1

About 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene

5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene (PubChem CID 102435751) has the molecular formula C21H18BrNO and a molecular weight of 380.29 g/mol. Its IUPAC name is 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene.

Molecular Properties

Compound Name5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene
PubChem CID102435751
Molecular FormulaC21H18BrNO
Molecular Weight380.29 g/mol
Exact Mass379.06
IUPAC Name5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene
SMILESBrc1ccc2c3c(ccc2c1)OC1CCCN1C3c1ccccc1
InChIInChI=1S/C21H18BrNO/c22-16-9-10-17-15(13-16)8-11-18-20(17)21(14-5-2-1-3-6-14)23-12-4-7-19(23)24-18/h1-3,5-6,8-11,13,19,21H,4,7,12H2
InChIKeyJRYYMAWFQXPTMU-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 46196603
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CID 162398766
(12R,16R,18S)-16-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene
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(12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene?
The IUPAC name of 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene (CID 102435751) is 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene.
What is the SMILES notation for 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene?
The canonical SMILES for 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene is Brc1ccc2c3c(ccc2c1)OC1CCCN1C3c1ccccc1.
What is the InChIKey of 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene?
The InChIKey is JRYYMAWFQXPTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO/c22-16-9-10-17-15(13-16)8-11-18-20(17)21(14-5-2-1-3-6-14)23-12-4-7-19(23)24-18/h1-3,5-6,8-11,13,19,21H,4,7,12H2.
What are the key properties of 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene?
5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene has a molecular weight of 380.29 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-17-phenyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8-pentaene is sourced from PubChem (CID 102435751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).