N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide

C19H20BrNO3 — CID 3658675

IUPACN-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide
SMILESCC(NC(=O)Cc1ccccc1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C19H20BrNO3/c1-13(21-19(22)10-14-6-3-2-4-7-14)15-11-17-18(12-16(15)20)24-9-5-8-23-17/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,21,22)
InChIKeyIOCDMFPRQJYYGZ-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.03
Rot. Bonds4

About N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide

N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide (PubChem CID 3658675) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide
PubChem CID3658675
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC NameN-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide
SMILESCC(NC(=O)Cc1ccccc1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C19H20BrNO3/c1-13(21-19(22)10-14-6-3-2-4-7-14)15-11-17-18(12-16(15)20)24-9-5-8-23-17/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,21,22)
InChIKeyIOCDMFPRQJYYGZ-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide?
The IUPAC name of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide (CID 3658675) is N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide?
The canonical SMILES for N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide is CC(NC(=O)Cc1ccccc1)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide?
The InChIKey is IOCDMFPRQJYYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-13(21-19(22)10-14-6-3-2-4-7-14)15-11-17-18(12-16(15)20)24-9-5-8-23-17/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,21,22).
What are the key properties of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide?
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide has a molecular weight of 390.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-2-phenylacetamide is sourced from PubChem (CID 3658675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).