1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one

C17H21FN2O3 — CID 56821183

IUPAC1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1
InChIInChI=1S/C17H21FN2O3/c18-14-3-1-13(2-4-14)17(6-11-23-12-7-17)16(22)20-9-5-15(21)19-8-10-20/h1-4H,5-12H2,(H,19,21)
InChIKeyFBVYOCSAZSICJB-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.22
Rot. Bonds2

About 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one

1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one (PubChem CID 56821183) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one
PubChem CID56821183
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1
InChIInChI=1S/C17H21FN2O3/c18-14-3-1-13(2-4-14)17(6-11-23-12-7-17)16(22)20-9-5-15(21)19-8-10-20/h1-4H,5-12H2,(H,19,21)
InChIKeyFBVYOCSAZSICJB-UHFFFAOYSA-N
XLogP1.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-N-(1-phenylpropan-2-yl)oxane-4-carboxamide
CID 2900568
Malonamic acid, 2-ethyl-N-(2-(hexahydro-1H-azepin-1-yl)ethyl)-2-phenyl-, ethyl ester
CID 57008
N-[3-(morpholin-4-yl)propyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide
CID 662833
4-Phenyl-tetrahydro-pyran-4-carboxylic acid isopropylamide
CID 972737
N-{[4-(4-fluorophenyl)oxan-4-yl]methyl}cyclopentanecarboxamide
CID 27450040
N-[2-[di(propan-2-yl)amino]ethyl]-4-(2-methylphenyl)oxane-4-carboxamide
CID 48138945
4-(2-methylphenyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 53501568
4-(2-methylphenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]oxane-4-carboxamide
CID 53501752
4-(2-methylphenyl)-N-[2-(3-methylpiperidin-1-yl)ethyl]oxane-4-carboxamide
CID 53501795
4-(2-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxane-4-carboxamide
CID 53501802
N-[2-(dimethylamino)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide
CID 53505375
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)oxane-4-carboxamide
CID 53505600

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one (CID 56821183) is 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1.
What is the InChIKey of 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one?
The InChIKey is FBVYOCSAZSICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c18-14-3-1-13(2-4-14)17(6-11-23-12-7-17)16(22)20-9-5-15(21)19-8-10-20/h1-4H,5-12H2,(H,19,21).
What are the key properties of 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one?
1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one has a molecular weight of 320.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56821183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).