4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one

C25H28FN3O3 — CID 110229944

IUPAC4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C2CCC(=O)N2)CC(Cc2cccc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C25H28FN3O3/c1-2-28-12-13-29(25(32)22-10-11-23(30)27-22)16-20(24(28)31)15-17-4-3-5-19(14-17)18-6-8-21(26)9-7-18/h3-9,14,20,22H,2,10-13,15-16H2,1H3,(H,27,30)
InChIKeyCXOUSVXKMCQSRP-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.62
Rot. Bonds5

About 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one

4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 110229944) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
PubChem CID110229944
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C2CCC(=O)N2)CC(Cc2cccc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C25H28FN3O3/c1-2-28-12-13-29(25(32)22-10-11-23(30)27-22)16-20(24(28)31)15-17-4-3-5-19(14-17)18-6-8-21(26)9-7-18/h3-9,14,20,22H,2,10-13,15-16H2,1H3,(H,27,30)
InChIKeyCXOUSVXKMCQSRP-UHFFFAOYSA-N
XLogP2.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548428
(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92591431
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
CID 110229938
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
(6S)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548400
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230403
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779400
(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587174

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one (CID 110229944) is 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)C2CCC(=O)N2)CC(Cc2cccc(-c3ccc(F)cc3)c2)C1=O.
What is the InChIKey of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is CXOUSVXKMCQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-2-28-12-13-29(25(32)22-10-11-23(30)27-22)16-20(24(28)31)15-17-4-3-5-19(14-17)18-6-8-21(26)9-7-18/h3-9,14,20,22H,2,10-13,15-16H2,1H3,(H,27,30).
What are the key properties of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one?
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 437.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110229944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).