5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C17H19ClFN3O3 — CID 110816232

IUPAC5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)c3ccc(F)c(Cl)c3)CC2)N1
InChIInChI=1S/C17H19ClFN3O3/c18-12-10-11(2-3-13(12)19)16(24)21-6-1-7-22(9-8-21)17(25)14-4-5-15(23)20-14/h2-3,10,14H,1,4-9H2,(H,20,23)
InChIKeyZWAGKJOPVOISNY-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.43
Rot. Bonds2

About 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110816232) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110816232
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)c3ccc(F)c(Cl)c3)CC2)N1
InChIInChI=1S/C17H19ClFN3O3/c18-12-10-11(2-3-13(12)19)16(24)21-6-1-7-22(9-8-21)17(25)14-4-5-15(23)20-14/h2-3,10,14H,1,4-9H2,(H,20,23)
InChIKeyZWAGKJOPVOISNY-UHFFFAOYSA-N
XLogP1.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816188
5-[4-(3,4-dihydro-2H-chromene-6-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816231
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449
5-[4-(4-fluoro-3-hydroxybenzoyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 134711093
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808945
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110816232) is 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCN(C(=O)c3ccc(F)c(Cl)c3)CC2)N1.
What is the InChIKey of 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is ZWAGKJOPVOISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c18-12-10-11(2-3-13(12)19)16(24)21-6-1-7-22(9-8-21)17(25)14-4-5-15(23)20-14/h2-3,10,14H,1,4-9H2,(H,20,23).
What are the key properties of 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 367.81 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110816232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).