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

C21H26N2O4S — CID 56713930

IUPAC1-[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
SMILESCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCN1CCCO1)C2
InChIInChI=1S/C21H26N2O4S/c1-15-4-5-19(28-15)16-12-17-14-22(9-11-26-21(17)18(13-16)25-2)20(24)6-8-23-7-3-10-27-23/h4-5,12-13H,3,6-11,14H2,1-2H3
InChIKeyXOWXOXODVWJYIB-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.48
Rot. Bonds5

About 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

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 (PubChem CID 56713930) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID56713930
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[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
SMILESCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCN1CCCO1)C2
InChIInChI=1S/C21H26N2O4S/c1-15-4-5-19(28-15)16-12-17-14-22(9-11-26-21(17)18(13-16)25-2)20(24)6-8-23-7-3-10-27-23/h4-5,12-13H,3,6-11,14H2,1-2H3
InChIKeyXOWXOXODVWJYIB-UHFFFAOYSA-N
XLogP3.48
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 45223020
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
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
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-2-ol
CID 56709027
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892
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
1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
CID 45230083
9-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56745175
1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 42212109
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]-pyrrolidin-1-ylmethanone
CID 56742082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCN1CCCO1)C2.
What is the InChIKey of 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?
The InChIKey is XOWXOXODVWJYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-4-5-19(28-15)16-12-17-14-22(9-11-26-21(17)18(13-16)25-2)20(24)6-8-23-7-3-10-27-23/h4-5,12-13H,3,6-11,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 402.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56713930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).