N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide

C14H20FN3O2 — CID 110126967

IUPACN-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2ncccc2F)CC[C@@H]1O
InChIInChI=1S/C14H20FN3O2/c1-10(19)17-12-4-7-18(8-5-14(12)20)9-13-11(15)3-2-6-16-13/h2-3,6,12,14,20H,4-5,7-9H2,1H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyDVJNWQDDAUXAFG-JSGCOSHPSA-N
MW281.33 g/mol
LogP0.68
Rot. Bonds3

About N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide

N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide (PubChem CID 110126967) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide
PubChem CID110126967
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2ncccc2F)CC[C@@H]1O
InChIInChI=1S/C14H20FN3O2/c1-10(19)17-12-4-7-18(8-5-14(12)20)9-13-11(15)3-2-6-16-13/h2-3,6,12,14,20H,4-5,7-9H2,1H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyDVJNWQDDAUXAFG-JSGCOSHPSA-N
XLogP0.68
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 172880678
1-[(3-fluoro-2-pyridinyl)methyl]-4-propan-2-ylpiperazine
CID 126752862
(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584
1-(3-fluoro-2-pyridinyl)propan-2-one
CID 63198717
N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide
CID 110126650
N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide
CID 110126651
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol
CID 110145963
N-[(2S,3S)-2-[(3-fluorophenyl)methyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-yl]acetamide
CID 155992615
methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
CID 114198518
3-fluoro-N-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 175659254
1-[[2-(aminomethyl)-3-pyridinyl]methyl]piperidin-4-ol
CID 62888575

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide (CID 110126967) is N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(Cc2ncccc2F)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide?
The InChIKey is DVJNWQDDAUXAFG-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10(19)17-12-4-7-18(8-5-14(12)20)9-13-11(15)3-2-6-16-13/h2-3,6,12,14,20H,4-5,7-9H2,1H3,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide?
N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide has a molecular weight of 281.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide is sourced from PubChem (CID 110126967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).