N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide

C22H27N3O4 — CID 76902418

IUPACN-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide
SMILESCN1CCOc2cccc(OCC(=O)NC[C@@H](O)CN3Cc4ccccc4C3)c21
InChIInChI=1S/C22H27N3O4/c1-24-9-10-28-19-7-4-8-20(22(19)24)29-15-21(27)23-11-18(26)14-25-12-16-5-2-3-6-17(16)13-25/h2-8,18,26H,9-15H2,1H3,(H,23,27)/t18-/m1/s1
InChIKeyNZSKHNAWILNXPF-GOSISDBHSA-N
MW397.48 g/mol
LogP1.39
Rot. Bonds7

About N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide

N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide (PubChem CID 76902418) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide
PubChem CID76902418
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide
SMILESCN1CCOc2cccc(OCC(=O)NC[C@@H](O)CN3Cc4ccccc4C3)c21
InChIInChI=1S/C22H27N3O4/c1-24-9-10-28-19-7-4-8-20(22(19)24)29-15-21(27)23-11-18(26)14-25-12-16-5-2-3-6-17(16)13-25/h2-8,18,26H,9-15H2,1H3,(H,23,27)/t18-/m1/s1
InChIKeyNZSKHNAWILNXPF-GOSISDBHSA-N
XLogP1.39
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
CID 76902417
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide;sulfane
CID 160757200
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide
CID 162075983
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
CID 123353082
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
CID 90328860
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
CID 118547120
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[(3S)-piperidin-3-yl]phenoxy]acetamide
CID 118547138
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]acetamide
CID 72719917
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-(2-methoxyphenoxy)acetamide
CID 71803449

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide?
The IUPAC name of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide (CID 76902418) is N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide.
What is the SMILES notation for N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide?
The canonical SMILES for N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide is CN1CCOc2cccc(OCC(=O)NC[C@@H](O)CN3Cc4ccccc4C3)c21.
What is the InChIKey of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide?
The InChIKey is NZSKHNAWILNXPF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24-9-10-28-19-7-4-8-20(22(19)24)29-15-21(27)23-11-18(26)14-25-12-16-5-2-3-6-17(16)13-25/h2-8,18,26H,9-15H2,1H3,(H,23,27)/t18-/m1/s1.
What are the key properties of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide?
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide has a molecular weight of 397.48 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide is sourced from PubChem (CID 76902418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).