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

C21H14BrCl2NO2 — CID 3072815

IUPAC3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)C1c2ccccc2COc2cc(Br)ccc21
InChIInChI=1S/C21H14BrCl2NO2/c22-13-8-9-15-18(10-13)27-11-12-4-1-2-5-14(12)19(15)21(26)25-20-16(23)6-3-7-17(20)24/h1-10,19H,11H2,(H,25,26)
InChIKeyQWTOEXSOIYJUNT-UHFFFAOYSA-N
MW463.16 g/mol
LogP6.42
Rot. Bonds2

About 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072815) has the molecular formula C21H14BrCl2NO2 and a molecular weight of 463.16 g/mol. Its IUPAC name is 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072815
Molecular FormulaC21H14BrCl2NO2
Molecular Weight463.16 g/mol
Exact Mass460.96
IUPAC Name3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)C1c2ccccc2COc2cc(Br)ccc21
InChIInChI=1S/C21H14BrCl2NO2/c22-13-8-9-15-18(10-13)27-11-12-4-1-2-5-14(12)19(15)21(26)25-20-16(23)6-3-7-17(20)24/h1-10,19H,11H2,(H,25,26)
InChIKeyQWTOEXSOIYJUNT-UHFFFAOYSA-N
XLogP6.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.16
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-3-bromo-
CID 3072816
9-Bromo-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 9982506
N-(2,6-Dichlorophenyl)-6,11-dihydro-2-methyldibenz[b,e]-oxepin-11-carboxamide
CID 10023756
N-(2-Chloro-6-methylphenyl)-6,11-dihydro-2-methyldibenz[b,e]-oxepin-11-carboxamide
CID 10068195
2-Bromo-N-(2,6-dichlorophenyl)-6,11-dihydrodibenz[b,e]oxepin-11-carboxamide
CID 10367114
9-Bromo-2-methyl-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10390939
2,9-Dibromo-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10460373
2-(tert-Butyl)-6,11-dihydro-N-(2,6-dichlorophenyl)dibenz[b,e]oxepin-11-carboxamide
CID 11743950
N-(2,6-dichlorophenyl)-9H-xanthene-9-carboxamide
CID 1219741
2-[3-(3-bromo-5-chlorophenoxy)-4-ethylphenyl]-N-(2-chlorophenyl)acetamide
CID 21079609
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 4729730
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 4729738

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072815) is 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is O=C(Nc1c(Cl)cccc1Cl)C1c2ccccc2COc2cc(Br)ccc21.
What is the InChIKey of 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is QWTOEXSOIYJUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2NO2/c22-13-8-9-15-18(10-13)27-11-12-4-1-2-5-14(12)19(15)21(26)25-20-16(23)6-3-7-17(20)24/h1-10,19H,11H2,(H,25,26).
What are the key properties of 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 463.16 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).