4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C20H26BrN3O3 — CID 108545044

IUPAC4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)CC1=O
InChIInChI=1S/C20H26BrN3O3/c1-14(2)24-13-16(12-18(24)25)20(27)23-9-3-8-22(10-11-23)19(26)15-4-6-17(21)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyBSFAPUOPFQUZGL-UHFFFAOYSA-N
MW436.35 g/mol
LogP2.38
Rot. Bonds3

About 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 108545044) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID108545044
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)CC1=O
InChIInChI=1S/C20H26BrN3O3/c1-14(2)24-13-16(12-18(24)25)20(27)23-9-3-8-22(10-11-23)19(26)15-4-6-17(21)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyBSFAPUOPFQUZGL-UHFFFAOYSA-N
XLogP2.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947
4-[4-(3-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108544915
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353
4-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346182
N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 108544985
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546247
4-[4-(2,5-dichlorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108535541
4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546385
4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546365
4-(3,4-dihydroxypyrrolidine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 106671002
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 108545044) is 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(C(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)CC1=O.
What is the InChIKey of 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is BSFAPUOPFQUZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-14(2)24-13-16(12-18(24)25)20(27)23-9-3-8-22(10-11-23)19(26)15-4-6-17(21)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3.
What are the key properties of 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 436.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 108545044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).