N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide

C21H24FN3O4 — CID 155991080

IUPACN-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)ccn1
InChIInChI=1S/C21H24FN3O4/c1-15(26)24-19-13-16(7-10-23-19)20(27)25-11-2-8-21(28,9-12-25)14-29-18-5-3-17(22)4-6-18/h3-7,10,13,28H,2,8-9,11-12,14H2,1H3,(H,23,24,26)
InChIKeyIRSLKCMADMDJDZ-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.62
Rot. Bonds5

About N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide

N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide (PubChem CID 155991080) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
PubChem CID155991080
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)ccn1
InChIInChI=1S/C21H24FN3O4/c1-15(26)24-19-13-16(7-10-23-19)20(27)25-11-2-8-21(28,9-12-25)14-29-18-5-3-17(22)4-6-18/h3-7,10,13,28H,2,8-9,11-12,14H2,1H3,(H,23,24,26)
InChIKeyIRSLKCMADMDJDZ-UHFFFAOYSA-N
XLogP2.62
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 124973054
(1-ethylpyrazol-4-yl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155990843
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
[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
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 155990996
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-N-pyridin-2-ylacetamide
CID 132770541
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide (CID 155991080) is N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)ccn1.
What is the InChIKey of N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
The InChIKey is IRSLKCMADMDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-15(26)24-19-13-16(7-10-23-19)20(27)25-11-2-8-21(28,9-12-25)14-29-18-5-3-17(22)4-6-18/h3-7,10,13,28H,2,8-9,11-12,14H2,1H3,(H,23,24,26).
What are the key properties of N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 155991080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).