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

C18H19ClF2N2O — CID 119415115

IUPAC1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(F)cc2)cc1F)N1CCCNCC1
InChIInChI=1S/C18H18F2N2O.ClH/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;1H
InChIKeySYCNUIPGOKCFTF-UHFFFAOYSA-N
MW352.81 g/mol
LogP3.49
Rot. Bonds2

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

1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride (PubChem CID 119415115) has the molecular formula C18H19ClF2N2O and a molecular weight of 352.81 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
PubChem CID119415115
Molecular FormulaC18H19ClF2N2O
Molecular Weight352.81 g/mol
Exact Mass352.12
IUPAC Name1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(F)cc2)cc1F)N1CCCNCC1
InChIInChI=1S/C18H18F2N2O.ClH/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;1H
InChIKeySYCNUIPGOKCFTF-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 53.49
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
CID 119415116
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
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-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride (CID 119415115) is 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SYCNUIPGOKCFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O.ClH/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;1H.
What are the key properties of 1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride has a molecular weight of 352.81 g/mol, XLogP of 3.49, 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;hydrochloride is sourced from PubChem (CID 119415115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).