(3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide

C16H23FN2O2 — CID 99873301

IUPAC(3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide
SMILESCOCCNC(=O)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2O2/c1-21-11-9-18-16(20)19-10-3-2-4-14(12-19)13-5-7-15(17)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyNEZIULPZUWCYNA-AWEZNQCLSA-N
MW294.37 g/mol
LogP2.75
Rot. Bonds4

About (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide

(3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide (PubChem CID 99873301) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide
PubChem CID99873301
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide
SMILESCOCCNC(=O)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2O2/c1-21-11-9-18-16(20)19-10-3-2-4-14(12-19)13-5-7-15(17)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyNEZIULPZUWCYNA-AWEZNQCLSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]morpholine-4-carboxamide
CID 831447
1-(3-Morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 38155390
2-(morpholin-4-ylmethyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 124042352
1-((1-(4-Fluorophenyl)cyclopropyl)methyl)-3-(2-methoxyethyl)urea
CID 45497264
3-(3,3-Diphenylpropyl)-1-(2-hydroxyethyl)-1-methylurea
CID 45810156
1-[2-(4-fluorophenyl)acetyl]-N-(2-methoxyethyl)azepane-4-carboxamide
CID 49778209
1-[2-(4-Fluoro-2-methylphenyl)ethyl]-3-(2-morpholin-4-ylpropyl)urea
CID 71856970
1-[[1-(3-Fluorophenyl)cyclopropyl]methyl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 72004958
1-[1-(2-Fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)urea
CID 72007977
3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)azetidine-1-carboxamide
CID 72104279
1-[3-(4-Fluorophenyl)azepane-1-carbonyl]imidazolidin-2-one
CID 76150228
N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
CID 84600364

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide (CID 99873301) is (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide is COCCNC(=O)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide?
The InChIKey is NEZIULPZUWCYNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-21-11-9-18-16(20)19-10-3-2-4-14(12-19)13-5-7-15(17)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide?
(3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide has a molecular weight of 294.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-(2-methoxyethyl)azepane-1-carboxamide is sourced from PubChem (CID 99873301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).