1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

C25H27N3O4 — CID 42212109

IUPAC1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCc2ccc(C)cc2)C3)nn1
InChIInChI=1S/C25H27N3O4/c1-17-4-6-18(7-5-17)8-11-24(29)28-12-13-32-25-20(16-28)14-19(15-22(25)30-2)21-9-10-23(31-3)27-26-21/h4-7,9-10,14-15H,8,11-13,16H2,1-3H3
InChIKeyNOURRTSWWFHIOG-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.82
Rot. Bonds6

About 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 42212109) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID42212109
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCc2ccc(C)cc2)C3)nn1
InChIInChI=1S/C25H27N3O4/c1-17-4-6-18(7-5-17)8-11-24(29)28-12-13-32-25-20(16-28)14-19(15-22(25)30-2)21-9-10-23(31-3)27-26-21/h4-7,9-10,14-15H,8,11-13,16H2,1-3H3
InChIKeyNOURRTSWWFHIOG-UHFFFAOYSA-N
XLogP3.82
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 42319295
[(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
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
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 42340976
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 45197363
1-[9-methoxy-7-(4-methylsulfanylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
CID 26345051
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-methoxy-7-(4-methylsulfanylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 26354175
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42361713
(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42341014
1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 42357935

Frequently Asked Questions

What is the IUPAC name of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 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) is 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one is COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCc2ccc(C)cc2)C3)nn1.
What is the InChIKey of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is NOURRTSWWFHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-4-6-18(7-5-17)8-11-24(29)28-12-13-32-25-20(16-28)14-19(15-22(25)30-2)21-9-10-23(31-3)27-26-21/h4-7,9-10,14-15H,8,11-13,16H2,1-3H3.
What are the key properties of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one?
1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 433.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 42212109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).