5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione

C18H20FN3O3 — CID 91793434

IUPAC5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2CCCCCC2c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20FN3O3/c1-21-11-14(16(23)20-18(21)25)17(24)22-9-4-2-3-8-15(22)12-6-5-7-13(19)10-12/h5-7,10-11,15H,2-4,8-9H2,1H3,(H,20,23,25)
InChIKeyFGQWDARZHVYSMV-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.97
Rot. Bonds2

About 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione

5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 91793434) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione
PubChem CID91793434
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2CCCCCC2c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20FN3O3/c1-21-11-14(16(23)20-18(21)25)17(24)22-9-4-2-3-8-15(22)12-6-5-7-13(19)10-12/h5-7,10-11,15H,2-4,8-9H2,1H3,(H,20,23,25)
InChIKeyFGQWDARZHVYSMV-UHFFFAOYSA-N
XLogP1.97
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 91791269
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 120802342
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 86286555
[2-(3-fluorophenyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70712664
[2-(3-fluorophenyl)piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 70761274
[2-(3-fluorophenyl)azepan-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 91838120
[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 70733375

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione (CID 91793434) is 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione is Cn1cc(C(=O)N2CCCCCC2c2cccc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is FGQWDARZHVYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-21-11-14(16(23)20-18(21)25)17(24)22-9-4-2-3-8-15(22)12-6-5-7-13(19)10-12/h5-7,10-11,15H,2-4,8-9H2,1H3,(H,20,23,25).
What are the key properties of 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione?
5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 345.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 91793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).