cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C19H21NO3S — CID 42441523

IUPACcyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(C(=O)C1CCC1)C2
InChIInChI=1S/C19H21NO3S/c1-22-16-11-14(17-6-3-9-24-17)10-15-12-20(7-8-23-18(15)16)19(21)13-4-2-5-13/h3,6,9-11,13H,2,4-5,7-8,12H2,1H3
InChIKeyAXPORUASCKGJAD-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.94
Rot. Bonds3

About cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 42441523) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Namecyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID42441523
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namecyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(C(=O)C1CCC1)C2
InChIInChI=1S/C19H21NO3S/c1-22-16-11-14(17-6-3-9-24-17)10-15-12-20(7-8-23-18(15)16)19(21)13-4-2-5-13/h3,6,9-11,13H,2,4-5,7-8,12H2,1H3
InChIKeyAXPORUASCKGJAD-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 95204663
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155
[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 56711000
1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 45189908
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
[7-(1-benzothiophen-3-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclobutylmethanone
CID 26357443
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45215357
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
[(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42480284
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
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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 42441523) is cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is COc1cc(-c2cccs2)cc2c1OCCN(C(=O)C1CCC1)C2.
What is the InChIKey of cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is AXPORUASCKGJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-16-11-14(17-6-3-9-24-17)10-15-12-20(7-8-23-18(15)16)19(21)13-4-2-5-13/h3,6,9-11,13H,2,4-5,7-8,12H2,1H3.
What are the key properties of cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 42441523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).