1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride

C18H19ClF2N2O2 — CID 119416353

IUPAC1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2ccc(F)c(F)c2)cc1)N1CCCNCC1
InChIInChI=1S/C18H18F2N2O2.ClH/c19-16-7-6-15(12-17(16)20)24-14-4-2-13(3-5-14)18(23)22-10-1-8-21-9-11-22;/h2-7,12,21H,1,8-11H2;1H
InChIKeyHOXVJSKSUUIVIL-UHFFFAOYSA-N
MW368.81 g/mol
LogP3.61
Rot. Bonds3

About 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride

1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride (PubChem CID 119416353) has the molecular formula C18H19ClF2N2O2 and a molecular weight of 368.81 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
PubChem CID119416353
Molecular FormulaC18H19ClF2N2O2
Molecular Weight368.81 g/mol
Exact Mass368.11
IUPAC Name1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2ccc(F)c(F)c2)cc1)N1CCCNCC1
InChIInChI=1S/C18H18F2N2O2.ClH/c19-16-7-6-15(12-17(16)20)24-14-4-2-13(3-5-14)18(23)22-10-1-8-21-9-11-22;/h2-7,12,21H,1,8-11H2;1H
InChIKeyHOXVJSKSUUIVIL-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
(4-aminopiperidin-1-yl)-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119374818
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
CID 119417574
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426
4-(3,4-difluorophenoxy)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119446997
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418066
[4-(4-fluorophenoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610437

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride (CID 119416353) is 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride is Cl.O=C(c1ccc(Oc2ccc(F)c(F)c2)cc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride?
The InChIKey is HOXVJSKSUUIVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2.ClH/c19-16-7-6-15(12-17(16)20)24-14-4-2-13(3-5-14)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-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride has a molecular weight of 368.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119416353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).