(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one

C15H21NO3 — CID 141154800

IUPAC(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
SMILESCOCCN1C[C@H](c2ccccc2)CC[C@@H](O)C1=O
InChIInChI=1S/C15H21NO3/c1-19-10-9-16-11-13(7-8-14(17)15(16)18)12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyXKXOHOZTGNRFOX-ZIAGYGMSSA-N
MW263.34 g/mol
LogP1.40
Rot. Bonds4

About (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one

(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one (PubChem CID 141154800) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one.

Molecular Properties

Compound Name(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
PubChem CID141154800
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
SMILESCOCCN1C[C@H](c2ccccc2)CC[C@@H](O)C1=O
InChIInChI=1S/C15H21NO3/c1-19-10-9-16-11-13(7-8-14(17)15(16)18)12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyXKXOHOZTGNRFOX-ZIAGYGMSSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate
CID 69484451
1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 22293183
1-(2-methoxyethyl)-N-methyl-5-oxo-N-(3-phenylcyclobutyl)pyrrolidine-3-carboxamide
CID 166281801
3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 22293239
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
(4R)-1-(2-methoxyethyl)-4-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94047218
(3R,4R)-1-(2-methoxyethyl)-3,4-diphenylpyrrolidine
CID 101077579
1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 114337638
1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
CID 22293271
N-[1-(2-methoxyethyl)-2-oxo-5-phenylpiperidin-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11317869
3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one
CID 18451915
N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide
CID 72788329

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one?
The IUPAC name of (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one (CID 141154800) is (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one.
What is the SMILES notation for (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one?
The canonical SMILES for (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one is COCCN1C[C@H](c2ccccc2)CC[C@@H](O)C1=O.
What is the InChIKey of (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one?
The InChIKey is XKXOHOZTGNRFOX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-10-9-16-11-13(7-8-14(17)15(16)18)12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one?
(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one is sourced from PubChem (CID 141154800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).