1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone

C28H31N3O5 — CID 29253685

IUPAC1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCOc4ccc(CN5CCN(C(C)=O)CC5)cc4C3)o2)cc1
InChIInChI=1S/C28H31N3O5/c1-20(32)30-13-11-29(12-14-30)18-21-3-8-25-23(17-21)19-31(15-16-35-25)28(33)27-10-9-26(36-27)22-4-6-24(34-2)7-5-22/h3-10,17H,11-16,18-19H2,1-2H3
InChIKeyCAUQYVIBUHKFMM-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 29253685) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
PubChem CID29253685
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCOc4ccc(CN5CCN(C(C)=O)CC5)cc4C3)o2)cc1
InChIInChI=1S/C28H31N3O5/c1-20(32)30-13-11-29(12-14-30)18-21-3-8-25-23(17-21)19-31(15-16-35-25)28(33)27-10-9-26(36-27)22-4-6-24(34-2)7-5-22/h3-10,17H,11-16,18-19H2,1-2H3
InChIKeyCAUQYVIBUHKFMM-UHFFFAOYSA-N
XLogP3.65
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45200095
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
1-[4-[[4-(imidazo[1,2-a]pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29219520
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811
[5-(4-methoxyphenyl)furan-2-yl]-pyrrolidin-1-ylmethanone
CID 53015377
1-[4-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464265
2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28634970
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8968308

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (CID 29253685) is 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is COc1ccc(-c2ccc(C(=O)N3CCOc4ccc(CN5CCN(C(C)=O)CC5)cc4C3)o2)cc1.
What is the InChIKey of 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is CAUQYVIBUHKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-20(32)30-13-11-29(12-14-30)18-21-3-8-25-23(17-21)19-31(15-16-35-25)28(33)27-10-9-26(36-27)22-4-6-24(34-2)7-5-22/h3-10,17H,11-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 489.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 29253685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).