1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone

C18H18F2N2O — CID 119415116

IUPAC1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(F)cc2)cc1F)N1CCCNCC1
InChIInChI=1S/C18H18F2N2O/c19-15-5-2-13(3-6-15)14-4-7-16(17(20)12-14)18(23)22-10-1-8-21-9-11-22/h2-7,12,21H,1,8-11H2
InChIKeyJQDBWRVBMVGVBD-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.07
Rot. Bonds2

About 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone

1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone (PubChem CID 119415116) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
PubChem CID119415116
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(F)cc2)cc1F)N1CCCNCC1
InChIInChI=1S/C18H18F2N2O/c19-15-5-2-13(3-6-15)14-4-7-16(17(20)12-14)18(23)22-10-1-8-21-9-11-22/h2-7,12,21H,1,8-11H2
InChIKeyJQDBWRVBMVGVBD-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
CID 119415115
1,4-diazepan-1-yl-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119417023
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119373691
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
(2-fluoro-4-pyridin-4-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143120198
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
4-(1,4-diazepane-1-carbonyl)-7-fluoro-1H-quinolin-2-one;hydrochloride
CID 119415623
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
1,4-diazepan-1-yl-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 94296837
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone (CID 119415116) is 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone is O=C(c1ccc(-c2ccc(F)cc2)cc1F)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone?
The InChIKey is JQDBWRVBMVGVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O/c19-15-5-2-13(3-6-15)14-4-7-16(17(20)12-14)18(23)22-10-1-8-21-9-11-22/h2-7,12,21H,1,8-11H2.
What are the key properties of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone?
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone has a molecular weight of 316.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 119415116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).