2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C21H14BrF2NO2 — CID 10477765

IUPAC2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1c2ccccc2COc2ccc(Br)cc21
InChIInChI=1S/C21H14BrF2NO2/c22-13-5-8-19-16(9-13)20(15-4-2-1-3-12(15)11-27-19)21(26)25-18-7-6-14(23)10-17(18)24/h1-10,20H,11H2,(H,25,26)
InChIKeyPZTREDYFJYGREL-UHFFFAOYSA-N
MW430.25 g/mol
LogP5.39
Rot. Bonds2

About 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10477765) has the molecular formula C21H14BrF2NO2 and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID10477765
Molecular FormulaC21H14BrF2NO2
Molecular Weight430.25 g/mol
Exact Mass429.02
IUPAC Name2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1c2ccccc2COc2ccc(Br)cc21
InChIInChI=1S/C21H14BrF2NO2/c22-13-5-8-19-16(9-13)20(15-4-2-1-3-12(15)11-27-19)21(26)25-18-7-6-14(23)10-17(18)24/h1-10,20H,11H2,(H,25,26)
InChIKeyPZTREDYFJYGREL-UHFFFAOYSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.25
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10477765) is 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is O=C(Nc1ccc(F)cc1F)C1c2ccccc2COc2ccc(Br)cc21.
What is the InChIKey of 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is PZTREDYFJYGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2NO2/c22-13-5-8-19-16(9-13)20(15-4-2-1-3-12(15)11-27-19)21(26)25-18-7-6-14(23)10-17(18)24/h1-10,20H,11H2,(H,25,26).
What are the key properties of 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 430.25 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,4-difluorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10477765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).