6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C21H22N2O5 — CID 155913899

IUPAC6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CCO[C@@H](CO)[C@@H]3c3ccccc3)cc21
InChIInChI=1S/C21H22N2O5/c1-22-16-11-15(7-8-17(16)28-13-19(22)25)21(26)23-9-10-27-18(12-24)20(23)14-5-3-2-4-6-14/h2-8,11,18,20,24H,9-10,12-13H2,1H3/t18-,20-/m0/s1
InChIKeyLDHKCGQVDFFXCZ-ICSRJNTNSA-N
MW382.42 g/mol
LogP1.62
Rot. Bonds3

About 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 155913899) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID155913899
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CCO[C@@H](CO)[C@@H]3c3ccccc3)cc21
InChIInChI=1S/C21H22N2O5/c1-22-16-11-15(7-8-17(16)28-13-19(22)25)21(26)23-9-10-27-18(12-24)20(23)14-5-3-2-4-6-14/h2-8,11,18,20,24H,9-10,12-13H2,1H3/t18-,20-/m0/s1
InChIKeyLDHKCGQVDFFXCZ-ICSRJNTNSA-N
XLogP1.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 134711695
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 155909009
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
N-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]acetamide
CID 134695894
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(2-morpholin-4-ylphenyl)methanone
CID 134713318
3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea
CID 134714041
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
(2,6-dimethyl-3-pyridinyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 134712913

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 155913899) is 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CCO[C@@H](CO)[C@@H]3c3ccccc3)cc21.
What is the InChIKey of 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is LDHKCGQVDFFXCZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-22-16-11-15(7-8-17(16)28-13-19(22)25)21(26)23-9-10-27-18(12-24)20(23)14-5-3-2-4-6-14/h2-8,11,18,20,24H,9-10,12-13H2,1H3/t18-,20-/m0/s1.
What are the key properties of 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 382.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 155913899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).