(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

C20H21F2NO3 — CID 155991718

IUPAC(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C20H21F2NO3/c21-16-11-15(12-17(22)13-16)19(24)23-9-4-7-20(25,8-10-23)14-26-18-5-2-1-3-6-18/h1-3,5-6,11-13,25H,4,7-10,14H2
InChIKeyNMHJOYTVXYCNHI-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.40
Rot. Bonds4

About (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (PubChem CID 155991718) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
PubChem CID155991718
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C20H21F2NO3/c21-16-11-15(12-17(22)13-16)19(24)23-9-4-7-20(25,8-10-23)14-26-18-5-2-1-3-6-18/h1-3,5-6,11-13,25H,4,7-10,14H2
InChIKeyNMHJOYTVXYCNHI-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
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

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (CID 155991718) is (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is O=C(c1cc(F)cc(F)c1)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The InChIKey is NMHJOYTVXYCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c21-16-11-15(12-17(22)13-16)19(24)23-9-4-7-20(25,8-10-23)14-26-18-5-2-1-3-6-18/h1-3,5-6,11-13,25H,4,7-10,14H2.
What are the key properties of (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone has a molecular weight of 361.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155991718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).