1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C26H31N3O4 — CID 108546298

IUPAC1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C26H31N3O4/c30-24(12-17-33-23-10-5-2-6-11-23)27-13-7-14-28(16-15-27)26(32)22-18-25(31)29(20-22)19-21-8-3-1-4-9-21/h1-6,8-11,22H,7,12-20H2
InChIKeyGYBDLNWXPBVCFQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.57
Rot. Bonds7

About 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546298) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546298
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C26H31N3O4/c30-24(12-17-33-23-10-5-2-6-11-23)27-13-7-14-28(16-15-27)26(32)22-18-25(31)29(20-22)19-21-8-3-1-4-9-21/h1-6,8-11,22H,7,12-20H2
InChIKeyGYBDLNWXPBVCFQ-UHFFFAOYSA-N
XLogP2.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
phenyl 4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 108568580
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546298) is 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C(CCOc1ccccc1)N1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is GYBDLNWXPBVCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-24(12-17-33-23-10-5-2-6-11-23)27-13-7-14-28(16-15-27)26(32)22-18-25(31)29(20-22)19-21-8-3-1-4-9-21/h1-6,8-11,22H,7,12-20H2.
What are the key properties of 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 449.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).