1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

C26H32ClN3O4 — CID 42861895

IUPAC1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(CC3CN(C(=O)c4ccccc4Cl)CCO3)CC2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-33-21-9-7-20(8-10-21)17-25(31)29-12-4-11-28(13-14-29)18-22-19-30(15-16-34-22)26(32)23-5-2-3-6-24(23)27/h2-3,5-10,22H,4,11-19H2,1H3
InChIKeyLKHXBXAOKPXYEB-UHFFFAOYSA-N
MW486.01 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 42861895) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID42861895
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(CC3CN(C(=O)c4ccccc4Cl)CCO3)CC2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-33-21-9-7-20(8-10-21)17-25(31)29-12-4-11-28(13-14-29)18-22-19-30(15-16-34-22)26(32)23-5-2-3-6-24(23)27/h2-3,5-10,22H,4,11-19H2,1H3
InChIKeyLKHXBXAOKPXYEB-UHFFFAOYSA-N
XLogP2.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861508
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902
1-[4-[[4-(2-methylbenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861510
1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42862328
[4-[[4-(4-chlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 42861799
1-[4-[[4-(3,4-dichlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861511
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
(4-chlorophenyl)-[2-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861858
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
CID 46059870
1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-2-phenylethanone
CID 46041088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (CID 42861895) is 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCN(CC3CN(C(=O)c4ccccc4Cl)CCO3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is LKHXBXAOKPXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-33-21-9-7-20(8-10-21)17-25(31)29-12-4-11-28(13-14-29)18-22-19-30(15-16-34-22)26(32)23-5-2-3-6-24(23)27/h2-3,5-10,22H,4,11-19H2,1H3.
What are the key properties of 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 486.01 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 42861895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).