2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C23H29FN2O4 — CID 129454842

IUPAC2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H29FN2O4/c1-29-19-9-7-18(8-10-19)15-25-22(27)16-26-13-4-11-23(28,12-14-26)17-30-21-6-3-2-5-20(21)24/h2-3,5-10,28H,4,11-17H2,1H3,(H,25,27)/t23-/m0/s1
InChIKeyGGGRQRPVOJLKPE-QHCPKHFHSA-N
MW416.49 g/mol
LogP2.75
Rot. Bonds8

About 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 129454842) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID129454842
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H29FN2O4/c1-29-19-9-7-18(8-10-19)15-25-22(27)16-26-13-4-11-23(28,12-14-26)17-30-21-6-3-2-5-20(21)24/h2-3,5-10,28H,4,11-17H2,1H3,(H,25,27)/t23-/m0/s1
InChIKeyGGGRQRPVOJLKPE-QHCPKHFHSA-N
XLogP2.75
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766405
N-benzyl-2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 18138118
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 9140316
2-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 3221014
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
N-[(4-methoxyphenyl)methyl]-2-(4-phenacylpiperazin-1-yl)acetamide;hydrochloride
CID 141035311
2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 132766579
N-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 136580152
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51080554
N-[(4-methoxyphenyl)methyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727834
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(2-phenylethyl)acetamide
CID 155991932

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 129454842) is 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1.
What is the InChIKey of 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is GGGRQRPVOJLKPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-29-19-9-7-18(8-10-19)15-25-22(27)16-26-13-4-11-23(28,12-14-26)17-30-21-6-3-2-5-20(21)24/h2-3,5-10,28H,4,11-17H2,1H3,(H,25,27)/t23-/m0/s1.
What are the key properties of 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 416.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 129454842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).