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

C20H24N2O3S — CID 95219525

IUPAC[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@H]2CCN(C)C2)CCO3)s1
InChIInChI=1S/C20H24N2O3S/c1-13-3-4-18(26-13)15-9-16-12-22(7-8-25-19(16)17(23)10-15)20(24)14-5-6-21(2)11-14/h3-4,9-10,14,23H,5-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyJDYLAQSSYBQRPC-AWEZNQCLSA-N
MW372.49 g/mol
LogP3.10
Rot. Bonds2

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

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone (PubChem CID 95219525) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
PubChem CID95219525
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@H]2CCN(C)C2)CCO3)s1
InChIInChI=1S/C20H24N2O3S/c1-13-3-4-18(26-13)15-9-16-12-22(7-8-25-19(16)17(23)10-15)20(24)14-5-6-21(2)11-14/h3-4,9-10,14,23H,5-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyJDYLAQSSYBQRPC-AWEZNQCLSA-N
XLogP3.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-pyrrolidin-1-ylmethanone
CID 56742082
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
(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]-(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]-[(2S)-2-methyloxolan-2-yl]methanone
CID 95225743
[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]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
The IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone (CID 95219525) is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@H]2CCN(C)C2)CCO3)s1.
What is the InChIKey of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
The InChIKey is JDYLAQSSYBQRPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-3-4-18(26-13)15-9-16-12-22(7-8-25-19(16)17(23)10-15)20(24)14-5-6-21(2)11-14/h3-4,9-10,14,23H,5-8,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone has a molecular weight of 372.49 g/mol, XLogP of 3.10, 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]-[(3S)-1-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 95219525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).