1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

C22H26FN3O2 — CID 72860619

IUPAC1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O2/c1-16(17-9-11-19(23)12-10-17)24-22(28)25-20-8-6-7-18(15-20)21(27)26-13-4-2-3-5-14-26/h6-12,15-16H,2-5,13-14H2,1H3,(H2,24,25,28)
InChIKeyXMAJBQBVKHYMKX-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.72
Rot. Bonds4

About 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (PubChem CID 72860619) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
PubChem CID72860619
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O2/c1-16(17-9-11-19(23)12-10-17)24-22(28)25-20-8-6-7-18(15-20)21(27)26-13-4-2-3-5-14-26/h6-12,15-16H,2-5,13-14H2,1H3,(H2,24,25,28)
InChIKeyXMAJBQBVKHYMKX-UHFFFAOYSA-N
XLogP4.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea 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-[3-(azepane-1-carbonyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea
CID 97436456
[3-[1-(4-methylphenyl)ethylamino]phenyl]-piperidin-1-ylmethanone
CID 138042653
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47033453
1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55649667
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
N-[3-(azepane-1-carbonyl)phenyl]-2-(1-phenylethylamino)acetamide
CID 54815077
N-(1-phenylethyl)-3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54843624
N-(1-phenylethyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54840957
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
1-(3-acetylphenyl)-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 94819026
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (CID 72860619) is 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is CC(NC(=O)Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The InChIKey is XMAJBQBVKHYMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-16(17-9-11-19(23)12-10-17)24-22(28)25-20-8-6-7-18(15-20)21(27)26-13-4-2-3-5-14-26/h6-12,15-16H,2-5,13-14H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea has a molecular weight of 383.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 72860619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).