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

C19H26ClN3O3 — CID 71687207

IUPAC3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C19H26ClN3O3/c1-26-14-13-23-10-7-17(19(23)25)21-8-4-9-22(12-11-21)18(24)15-5-2-3-6-16(15)20/h2-3,5-6,17H,4,7-14H2,1H3
InChIKeyLZQJKNSKYRSJOT-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.74
Rot. Bonds5

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

3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 71687207) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID71687207
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C19H26ClN3O3/c1-26-14-13-23-10-7-17(19(23)25)21-8-4-9-22(12-11-21)18(24)15-5-2-3-6-16(15)20/h2-3,5-6,17H,4,7-14H2,1H3
InChIKeyLZQJKNSKYRSJOT-UHFFFAOYSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 71687207) is 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3ccccc3Cl)CC2)C1=O.
What is the InChIKey of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is LZQJKNSKYRSJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-26-14-13-23-10-7-17(19(23)25)21-8-4-9-22(12-11-21)18(24)15-5-2-3-6-16(15)20/h2-3,5-6,17H,4,7-14H2,1H3.
What are the key properties of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 379.89 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 71687207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).