[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone

C20H23NO4S — CID 95225743

IUPAC[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@]2(C)CCCO2)CCO3)s1
InChIInChI=1S/C20H23NO4S/c1-13-4-5-17(26-13)14-10-15-12-21(7-9-24-18(15)16(22)11-14)19(23)20(2)6-3-8-25-20/h4-5,10-11,22H,3,6-9,12H2,1-2H3/t20-/m0/s1
InChIKeyLAFMRLANXKQYJQ-FQEVSTJZSA-N
MW373.47 g/mol
LogP3.72
Rot. Bonds2

About [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone (PubChem CID 95225743) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone.

Molecular Properties

Compound Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone
PubChem CID95225743
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@]2(C)CCCO2)CCO3)s1
InChIInChI=1S/C20H23NO4S/c1-13-4-5-17(26-13)14-10-15-12-21(7-9-24-18(15)16(22)11-14)19(23)20(2)6-3-8-25-20/h4-5,10-11,22H,3,6-9,12H2,1-2H3/t20-/m0/s1
InChIKeyLAFMRLANXKQYJQ-FQEVSTJZSA-N
XLogP3.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone with MolForge

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Related Compounds

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-2-methyloxolan-2-yl]methanone
CID 95200274
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 56760499
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 56709474
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
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-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
CID 56751039
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 95219525

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone?
The IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone (CID 95225743) is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone.
What is the SMILES notation for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone?
The canonical SMILES for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@]2(C)CCCO2)CCO3)s1.
What is the InChIKey of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone?
The InChIKey is LAFMRLANXKQYJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-4-5-17(26-13)14-10-15-12-21(7-9-24-18(15)16(22)11-14)19(23)20(2)6-3-8-25-20/h4-5,10-11,22H,3,6-9,12H2,1-2H3/t20-/m0/s1.
What are the key properties of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone?
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone has a molecular weight of 373.47 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2S)-2-methyloxolan-2-yl]methanone is sourced from PubChem (CID 95225743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).