1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone

C26H33N3O5 — CID 46059870

IUPAC1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
SMILESCOc1cccc(C(=O)N2CCCN(CC3CN(C(=O)COc4ccccc4)CCO3)CC2)c1
InChIInChI=1S/C26H33N3O5/c1-32-23-10-5-7-21(17-23)26(31)28-12-6-11-27(13-14-28)18-24-19-29(15-16-33-24)25(30)20-34-22-8-3-2-4-9-22/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3
InChIKeyRWBHSOMIVGGADY-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.15
Rot. Bonds7

About 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone

1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone (PubChem CID 46059870) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
PubChem CID46059870
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
SMILESCOc1cccc(C(=O)N2CCCN(CC3CN(C(=O)COc4ccccc4)CCO3)CC2)c1
InChIInChI=1S/C26H33N3O5/c1-32-23-10-5-7-21(17-23)26(31)28-12-6-11-27(13-14-28)18-24-19-29(15-16-33-24)25(30)20-34-22-8-3-2-4-9-22/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3
InChIKeyRWBHSOMIVGGADY-UHFFFAOYSA-N
XLogP2.15
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone with MolForge

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Related Compounds

N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902
2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 42862621
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
(3-methoxyphenyl)-[4-[[4-(pyridin-4-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 42862438
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
2-(4-chlorophenoxy)-1-[(2R)-2-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]ethanone
CID 92988117
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone (CID 46059870) is 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone is COc1cccc(C(=O)N2CCCN(CC3CN(C(=O)COc4ccccc4)CCO3)CC2)c1.
What is the InChIKey of 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone?
The InChIKey is RWBHSOMIVGGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-32-23-10-5-7-21(17-23)26(31)28-12-6-11-27(13-14-28)18-24-19-29(15-16-33-24)25(30)20-34-22-8-3-2-4-9-22/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3.
What are the key properties of 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone?
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone has a molecular weight of 467.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone is sourced from PubChem (CID 46059870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).