1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone

C18H26N2O5 — CID 110164616

IUPAC1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1
InChIInChI=1S/C18H26N2O5/c21-16-6-7-20(17(22)13-25-14-4-2-1-3-5-14)12-15(18(16)23)19-8-10-24-11-9-19/h1-5,15-16,18,21,23H,6-13H2/t15-,16-,18+/m1/s1
InChIKeyWTKNQOXONPVBCB-NUJGCVRESA-N
MW350.42 g/mol
LogP-0.28
Rot. Bonds4

About 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone

1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone (PubChem CID 110164616) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone
PubChem CID110164616
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1
InChIInChI=1S/C18H26N2O5/c21-16-6-7-20(17(22)13-25-14-4-2-1-3-5-14)12-15(18(16)23)19-8-10-24-11-9-19/h1-5,15-16,18,21,23H,6-13H2/t15-,16-,18+/m1/s1
InChIKeyWTKNQOXONPVBCB-NUJGCVRESA-N
XLogP-0.28
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91784644
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-phenoxyethanone
CID 53150450
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-naphthalen-2-yloxyethanone
CID 172669806
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 754225
1-[(3S)-3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 95840549
N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
CID 124846611
2-[4-(2-phenoxyacetyl)morpholin-2-yl]acetic acid
CID 66421533
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone (CID 110164616) is 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1.
What is the InChIKey of 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone?
The InChIKey is WTKNQOXONPVBCB-NUJGCVRESA-N. The full InChI is InChI=1S/C18H26N2O5/c21-16-6-7-20(17(22)13-25-14-4-2-1-3-5-14)12-15(18(16)23)19-8-10-24-11-9-19/h1-5,15-16,18,21,23H,6-13H2/t15-,16-,18+/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone?
1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone has a molecular weight of 350.42 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 110164616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).