1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C20H30FN4O2+ — CID 7548436

IUPAC1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NCCC[NH+]1CCCCCC1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C20H29FN4O2/c21-16-6-8-18(9-7-16)25-15-17(14-19(25)26)23-20(27)22-10-5-13-24-11-3-1-2-4-12-24/h6-9,17H,1-5,10-15H2,(H2,22,23,27)/p+1/t17-/m0/s1
InChIKeyAOASVFHKPUQACA-KRWDZBQOSA-O
MW377.48 g/mol
LogP1.08
Rot. Bonds6

About 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7548436) has the molecular formula C20H30FN4O2+ and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7548436
Molecular FormulaC20H30FN4O2+
Molecular Weight377.48 g/mol
Exact Mass377.23
IUPAC Name1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NCCC[NH+]1CCCCCC1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C20H29FN4O2/c21-16-6-8-18(9-7-16)25-15-17(14-19(25)26)23-20(27)22-10-5-13-24-11-3-1-2-4-12-24/h6-9,17H,1-5,10-15H2,(H2,22,23,27)/p+1/t17-/m0/s1
InChIKeyAOASVFHKPUQACA-KRWDZBQOSA-O
XLogP1.08
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548431
1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7513555
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 43970296
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7548425
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513773
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-propan-2-yloxypropyl)urea
CID 7547949
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761
1-cyclopentyl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970310
1-cyclopentyl-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548061
1-cyclopentyl-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548063

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 7548436) is 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(NCCC[NH+]1CCCCCC1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is AOASVFHKPUQACA-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H29FN4O2/c21-16-6-8-18(9-7-16)25-15-17(14-19(25)26)23-20(27)22-10-5-13-24-11-3-1-2-4-12-24/h6-9,17H,1-5,10-15H2,(H2,22,23,27)/p+1/t17-/m0/s1.
What are the key properties of 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 377.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7548436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).