1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C20H29FN4O2 — CID 7547599

IUPAC1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NCCCN1CCCCCC1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C20H29FN4O2/c21-16-7-5-8-18(13-16)25-15-17(14-19(25)26)23-20(27)22-9-6-12-24-10-3-1-2-4-11-24/h5,7-8,13,17H,1-4,6,9-12,14-15H2,(H2,22,23,27)/t17-/m1/s1
InChIKeyOTBQQMHEQBGBSE-QGZVFWFLSA-N
MW376.48 g/mol
LogP2.50
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7547599) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7547599
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NCCCN1CCCCCC1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C20H29FN4O2/c21-16-7-5-8-18(13-16)25-15-17(14-19(25)26)23-20(27)22-9-6-12-24-10-3-1-2-4-11-24/h5,7-8,13,17H,1-4,6,9-12,14-15H2,(H2,22,23,27)/t17-/m1/s1
InChIKeyOTBQQMHEQBGBSE-QGZVFWFLSA-N
XLogP2.50
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513564
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7548425
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7513558
N-[2-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 18564403
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969
1-cyclopentyl-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970168
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 7546804
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 16819868
1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea
CID 7162503
1-[(2-chlorophenyl)methyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215500
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]cyclohexanecarboxamide
CID 7255351

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 7547599) is 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(NCCCN1CCCCCC1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is OTBQQMHEQBGBSE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29FN4O2/c21-16-7-5-8-18(13-16)25-15-17(14-19(25)26)23-20(27)22-9-6-12-24-10-3-1-2-4-11-24/h5,7-8,13,17H,1-4,6,9-12,14-15H2,(H2,22,23,27)/t17-/m1/s1.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 376.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7547599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).