5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C17H21ClFN3O2 — CID 137342449

IUPAC5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)N1
InChIInChI=1S/C17H21ClFN3O2/c18-13-3-1-4-14(19)12(13)11-21-7-2-8-22(10-9-21)17(24)15-5-6-16(23)20-15/h1,3-4,15H,2,5-11H2,(H,20,23)
InChIKeyRPUDOJWKSSNLAB-UHFFFAOYSA-N
MW353.83 g/mol
LogP1.79
Rot. Bonds3

About 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 137342449) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID137342449
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)N1
InChIInChI=1S/C17H21ClFN3O2/c18-13-3-1-4-14(19)12(13)11-21-7-2-8-22(10-9-21)17(24)15-5-6-16(23)20-15/h1,3-4,15H,2,5-11H2,(H,20,23)
InChIKeyRPUDOJWKSSNLAB-UHFFFAOYSA-N
XLogP1.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
(4S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 9113608
5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808036
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816232
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 55429491
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 137342449) is 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)N1.
What is the InChIKey of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is RPUDOJWKSSNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-13-3-1-4-14(19)12(13)11-21-7-2-8-22(10-9-21)17(24)15-5-6-16(23)20-15/h1,3-4,15H,2,5-11H2,(H,20,23).
What are the key properties of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 353.83 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 137342449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).