(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone

C20H20F3NO3 — CID 155991224

IUPAC(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1CCCC(O)(COc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F3NO3/c21-14-2-5-16(6-3-14)27-13-20(26)8-1-10-24(11-9-20)19(25)17-12-15(22)4-7-18(17)23/h2-7,12,26H,1,8-11,13H2
InChIKeyVFZGESMHOODKIK-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.54
Rot. Bonds4

About (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone

(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone (PubChem CID 155991224) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
PubChem CID155991224
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1CCCC(O)(COc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F3NO3/c21-14-2-5-16(6-3-14)27-13-20(26)8-1-10-24(11-9-20)19(25)17-12-15(22)4-7-18(17)23/h2-7,12,26H,1,8-11,13H2
InChIKeyVFZGESMHOODKIK-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 155990699
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 155991080
(1-ethylpyrazol-4-yl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155990843
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
(1-ethyl-3-methylpyrazol-4-yl)-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 155990942
1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
CID 155991024
2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 132649278
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558
2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124992143

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone (CID 155991224) is (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone is O=C(c1cc(F)ccc1F)N1CCCC(O)(COc2ccc(F)cc2)CC1.
What is the InChIKey of (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone?
The InChIKey is VFZGESMHOODKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c21-14-2-5-16(6-3-14)27-13-20(26)8-1-10-24(11-9-20)19(25)17-12-15(22)4-7-18(17)23/h2-7,12,26H,1,8-11,13H2.
What are the key properties of (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone?
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone has a molecular weight of 379.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 155991224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).