1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C22H26FN3O2S — CID 86771723

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(Cc1cccs1)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C22H26FN3O2S/c23-18-6-4-17(5-7-18)16-26-11-8-20(22(26)28)24-9-2-10-25(13-12-24)21(27)15-19-3-1-14-29-19/h1,3-7,14,20H,2,8-13,15-16H2
InChIKeyIVONAOYJHQJHPC-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.77
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 86771723) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID86771723
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(Cc1cccs1)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C22H26FN3O2S/c23-18-6-4-17(5-7-18)16-26-11-8-20(22(26)28)24-9-2-10-25(13-12-24)21(27)15-19-3-1-14-29-19/h1,3-7,14,20H,2,8-13,15-16H2
InChIKeyIVONAOYJHQJHPC-UHFFFAOYSA-N
XLogP2.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclopentyl-2-[phenethyl-(2-thiophen-2-yl-acetyl)-amino]-2-thiophen-3-yl-acetamide
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CID 3202484
1-benzyl-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 24980824
1-[(S)-3-(Pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-yl-ethanone
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(4-Benzyl-1,4-diazepan-1-yl)-thiophen-2-ylmethanone
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3-(Azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 2998559
3-[4-(3-Phenyl-2-propen-1-yl)-1-piperazinyl]-1-(2-thienylmethyl)-2,5-pyrrolidinedione
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1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-thiophen-2-yl-1H-pyridin-2-one
CID 44303074
1-(4-Fluorobenzyl)-3-{4-[(3-methyl-2-thienyl)carbonyl]-1,4-diazepan-1-yl}-2-pyrrolidinone
CID 53195088
4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide
CID 162675898
2-acetamido-N-benzyl-2-thiophen-2-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 86771723) is 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C(Cc1cccs1)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is IVONAOYJHQJHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-18-6-4-17(5-7-18)16-26-11-8-20(22(26)28)24-9-2-10-25(13-12-24)21(27)15-19-3-1-14-29-19/h1,3-7,14,20H,2,8-13,15-16H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 86771723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).