N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide

C20H24N2O5S — CID 95227410

IUPACN-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)[C@@H](CO)NC(C)=O)C2
InChIInChI=1S/C20H24N2O5S/c1-12-4-5-18(28-12)14-8-15-10-22(20(25)16(11-23)21-13(2)24)6-7-27-19(15)17(9-14)26-3/h4-5,8-9,16,23H,6-7,10-11H2,1-3H3,(H,21,24)/t16-/m1/s1
InChIKeyUUPZLRCQMHVGEA-MRXNPFEDSA-N
MW404.49 g/mol
LogP1.95
Rot. Bonds5

About N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide

N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 95227410) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide
PubChem CID95227410
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)[C@@H](CO)NC(C)=O)C2
InChIInChI=1S/C20H24N2O5S/c1-12-4-5-18(28-12)14-8-15-10-22(20(25)16(11-23)21-13(2)24)6-7-27-19(15)17(9-14)26-3/h4-5,8-9,16,23H,6-7,10-11H2,1-3H3,(H,21,24)/t16-/m1/s1
InChIKeyUUPZLRCQMHVGEA-MRXNPFEDSA-N
XLogP1.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
CID 56707988
2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42368486
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 56713930
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-2-ol
CID 56709027
(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854
N-[4-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutan-2-yl]acetamide
CID 56700989
1-[9-but-3-ynoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 42430724
1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 45207446
2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45226662
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
9-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56745175
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide (CID 95227410) is N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide is COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)[C@@H](CO)NC(C)=O)C2.
What is the InChIKey of N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is UUPZLRCQMHVGEA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-12-4-5-18(28-12)14-8-15-10-22(20(25)16(11-23)21-13(2)24)6-7-27-19(15)17(9-14)26-3/h4-5,8-9,16,23H,6-7,10-11H2,1-3H3,(H,21,24)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide?
N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 404.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 95227410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).