1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one

C22H18F2N2O2 — CID 172667632

IUPAC1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(-c3cccc(F)c3F)c3ccccc23)CCN1
InChIInChI=1S/C22H18F2N2O2/c23-19-7-3-6-17(21(19)24)16-8-9-18(15-5-2-1-4-14(15)16)22(28)26-12-10-20(27)25-11-13-26/h1-9H,10-13H2,(H,25,27)
InChIKeyPUDXNUIQZOVWPP-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.75
Rot. Bonds2

About 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one

1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one (PubChem CID 172667632) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one
PubChem CID172667632
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(-c3cccc(F)c3F)c3ccccc23)CCN1
InChIInChI=1S/C22H18F2N2O2/c23-19-7-3-6-17(21(19)24)16-8-9-18(15-5-2-1-4-14(15)16)22(28)26-12-10-20(27)25-11-13-26/h1-9H,10-13H2,(H,25,27)
InChIKeyPUDXNUIQZOVWPP-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
1-(2-methylquinoline-4-carbonyl)-1,4-diazepan-5-one
CID 62045092
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249
1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045555
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
N-[1-ethyl-2-(2-fluorophenyl)-7-(5-oxo-1,4-diazepane-1-carbonyl)benzimidazol-5-yl]acetamide
CID 42471990
4-(3-fluoro-2-methylbenzoyl)piperazin-2-one
CID 121419784

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one (CID 172667632) is 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(-c3cccc(F)c3F)c3ccccc23)CCN1.
What is the InChIKey of 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one?
The InChIKey is PUDXNUIQZOVWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c23-19-7-3-6-17(21(19)24)16-8-9-18(15-5-2-1-4-14(15)16)22(28)26-12-10-20(27)25-11-13-26/h1-9H,10-13H2,(H,25,27).
What are the key properties of 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one?
1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one has a molecular weight of 380.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 172667632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).