2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

C23H26ClNO4 — CID 55658424

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H26ClNO4/c24-19-13-17(14-20-22(19)29-10-4-9-28-20)15-21(26)25-16-23(7-11-27-12-8-23)18-5-2-1-3-6-18/h1-3,5-6,13-14H,4,7-12,15-16H2,(H,25,26)
InChIKeyQWXMAGFLGNEIIM-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.91
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide (PubChem CID 55658424) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
PubChem CID55658424
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H26ClNO4/c24-19-13-17(14-20-22(19)29-10-4-9-28-20)15-21(26)25-16-23(7-11-27-12-8-23)18-5-2-1-3-6-18/h1-3,5-6,13-14H,4,7-12,15-16H2,(H,25,26)
InChIKeyQWXMAGFLGNEIIM-UHFFFAOYSA-N
XLogP3.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]acetamide
CID 60569140
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 46405004
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55931812
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(1-hydroxycyclopentyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 111430576

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide (CID 55658424) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The InChIKey is QWXMAGFLGNEIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c24-19-13-17(14-20-22(19)29-10-4-9-28-20)15-21(26)25-16-23(7-11-27-12-8-23)18-5-2-1-3-6-18/h1-3,5-6,13-14H,4,7-12,15-16H2,(H,25,26).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide has a molecular weight of 415.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide is sourced from PubChem (CID 55658424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).