3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C19H25ClFN3O3 — CID 87054809

IUPAC3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3F)CC2)C1=O
InChIInChI=1S/C19H25ClFN3O3/c1-27-12-11-24-8-5-17(19(24)26)22-6-2-7-23(10-9-22)18(25)15-13-14(20)3-4-16(15)21/h3-4,13,17H,2,5-12H2,1H3
InChIKeyUGULLOHJJNNKCT-UHFFFAOYSA-N
MW397.88 g/mol
LogP1.87
Rot. Bonds5

About 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 87054809) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID87054809
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3F)CC2)C1=O
InChIInChI=1S/C19H25ClFN3O3/c1-27-12-11-24-8-5-17(19(24)26)22-6-2-7-23(10-9-22)18(25)15-13-14(20)3-4-16(15)21/h3-4,13,17H,2,5-12H2,1H3
InChIKeyUGULLOHJJNNKCT-UHFFFAOYSA-N
XLogP1.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one with MolForge

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Related Compounds

(3-Chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468437
(S)-3-chloro-2-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882912
3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 126736675
3-Chloro-5-fluoro-N-{(exo)-8-[(2-methoxy-1,1-dimethylethyl) carbamoyl]methyl-8-azabicyclo[3.2.1]octan-3-yl}methylbenzamide
CID 126736687
3-[4-(2-Chlorobenzoyl)-1,4-diazepan-1-YL]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 53195107
3-chloro-N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide
CID 91923007
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-fluorobenzamide
CID 57854282
1-(3-Chlorobenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547754
2-(3-Chloro-4-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45176739
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-cyclopropyl-N-ethylacetamide
CID 45899140
8-(3-Chlorobenzoyl)-4-(3-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 45984538
Ethyl 1-(3-chloro-4-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49778164

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 87054809) is 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3F)CC2)C1=O.
What is the InChIKey of 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is UGULLOHJJNNKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-27-12-11-24-8-5-17(19(24)26)22-6-2-7-23(10-9-22)18(25)15-13-14(20)3-4-16(15)21/h3-4,13,17H,2,5-12H2,1H3.
What are the key properties of 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 397.88 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 87054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).