4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C23H16BrNO — CID 163254172

IUPAC4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESBrc1cc(-c2ccccc2)ccc1N1COc2cccc3cccc1c23
InChIInChI=1S/C23H16BrNO/c24-19-14-18(16-6-2-1-3-7-16)12-13-20(19)25-15-26-22-11-5-9-17-8-4-10-21(25)23(17)22/h1-14H,15H2
InChIKeyFSJWDLRQMKTKAU-UHFFFAOYSA-N
MW402.29 g/mol
LogP6.76
Rot. Bonds2

About 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 163254172) has the molecular formula C23H16BrNO and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID163254172
Molecular FormulaC23H16BrNO
Molecular Weight402.29 g/mol
Exact Mass401.04
IUPAC Name4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESBrc1cc(-c2ccccc2)ccc1N1COc2cccc3cccc1c23
InChIInChI=1S/C23H16BrNO/c24-19-14-18(16-6-2-1-3-7-16)12-13-20(19)25-15-26-22-11-5-9-17-8-4-10-21(25)23(17)22/h1-14H,15H2
InChIKeyFSJWDLRQMKTKAU-UHFFFAOYSA-N
XLogP6.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 163254172) is 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Brc1cc(-c2ccccc2)ccc1N1COc2cccc3cccc1c23.
What is the InChIKey of 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is FSJWDLRQMKTKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO/c24-19-14-18(16-6-2-1-3-7-16)12-13-20(19)25-15-26-22-11-5-9-17-8-4-10-21(25)23(17)22/h1-14H,15H2.
What are the key properties of 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 402.29 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-phenylphenyl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 163254172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).