3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C20H29N3O4 — CID 87054800

IUPAC3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cccc(OC)c3)CC2)C1=O
InChIInChI=1S/C20H29N3O4/c1-26-14-13-23-10-7-18(20(23)25)21-8-4-9-22(12-11-21)19(24)16-5-3-6-17(15-16)27-2/h3,5-6,15,18H,4,7-14H2,1-2H3
InChIKeyNCMNWQUEDDVVCP-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.09
Rot. Bonds6

About 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 87054800) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID87054800
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cccc(OC)c3)CC2)C1=O
InChIInChI=1S/C20H29N3O4/c1-26-14-13-23-10-7-18(20(23)25)21-8-4-9-22(12-11-21)19(24)16-5-3-6-17(15-16)27-2/h3,5-6,15,18H,4,7-14H2,1-2H3
InChIKeyNCMNWQUEDDVVCP-UHFFFAOYSA-N
XLogP1.09
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 91654001
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 71687197
3-[4-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054816
3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91654003
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 87054800) is 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3cccc(OC)c3)CC2)C1=O.
What is the InChIKey of 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is NCMNWQUEDDVVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-26-14-13-23-10-7-18(20(23)25)21-8-4-9-22(12-11-21)19(24)16-5-3-6-17(15-16)27-2/h3,5-6,15,18H,4,7-14H2,1-2H3.
What are the key properties of 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 375.47 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 87054800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).