7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide

C19H16BrNO2 — CID 17015438

IUPAC7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide
SMILESCCc1ccccc1NC(=O)C1=Cc2cc(Br)ccc2OC=C1
InChIInChI=1S/C19H16BrNO2/c1-2-13-5-3-4-6-17(13)21-19(22)14-9-10-23-18-8-7-16(20)12-15(18)11-14/h3-12H,2H2,1H3,(H,21,22)
InChIKeyNKOMKVJZNOIMMW-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.94
Rot. Bonds3

About 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide

7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide (PubChem CID 17015438) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide
PubChem CID17015438
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide
SMILESCCc1ccccc1NC(=O)C1=Cc2cc(Br)ccc2OC=C1
InChIInChI=1S/C19H16BrNO2/c1-2-13-5-3-4-6-17(13)21-19(22)14-9-10-23-18-8-7-16(20)12-15(18)11-14/h3-12H,2H2,1H3,(H,21,22)
InChIKeyNKOMKVJZNOIMMW-UHFFFAOYSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide (CID 17015438) is 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide is CCc1ccccc1NC(=O)C1=Cc2cc(Br)ccc2OC=C1.
What is the InChIKey of 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide?
The InChIKey is NKOMKVJZNOIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO2/c1-2-13-5-3-4-6-17(13)21-19(22)14-9-10-23-18-8-7-16(20)12-15(18)11-14/h3-12H,2H2,1H3,(H,21,22).
What are the key properties of 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide?
7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide has a molecular weight of 370.25 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 17015438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).