[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone

C19H22N2O3S — CID 56742082

IUPAC[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)N2CCCC2)CCO3)s1
InChIInChI=1S/C19H22N2O3S/c1-13-4-5-17(25-13)14-10-15-12-21(19(23)20-6-2-3-7-20)8-9-24-18(15)16(22)11-14/h4-5,10-11,22H,2-3,6-9,12H2,1H3
InChIKeyDJAQRENDVOHASN-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.84
Rot. Bonds1

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

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56742082) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID56742082
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)N2CCCC2)CCO3)s1
InChIInChI=1S/C19H22N2O3S/c1-13-4-5-17(25-13)14-10-15-12-21(19(23)20-6-2-3-7-20)8-9-24-18(15)16(22)11-14/h4-5,10-11,22H,2-3,6-9,12H2,1H3
InChIKeyDJAQRENDVOHASN-UHFFFAOYSA-N
XLogP3.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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]-[(2S)-2-methyloxolan-2-yl]methanone
CID 95225743
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 95219525
[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
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]-[1-(methoxymethyl)cyclopropyl]methanone
CID 56760499
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
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
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
CID 95201616

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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone (CID 56742082) is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)N2CCCC2)CCO3)s1.
What is the InChIKey of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DJAQRENDVOHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-4-5-17(25-13)14-10-15-12-21(19(23)20-6-2-3-7-20)8-9-24-18(15)16(22)11-14/h4-5,10-11,22H,2-3,6-9,12H2,1H3.
What are the key properties of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone?
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 358.46 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56742082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).