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

C29H32N4O5 — CID 42357935

IUPAC1-[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
SMILESCOc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2
InChIInChI=1S/C29H32N4O5/c1-17-11-22(30-28-24(36-5)8-7-23(35-4)27(17)28)20-13-21-15-32(9-10-38-29(21)25(14-20)37-6)26(34)16-33-19(3)12-18(2)31-33/h7-8,11-14H,9-10,15-16H2,1-6H3
InChIKeyDEOVNWVIDXNBQG-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.47
Rot. Bonds6

About 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

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 (PubChem CID 42357935) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID42357935
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name1-[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
SMILESCOc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2
InChIInChI=1S/C29H32N4O5/c1-17-11-22(30-28-24(36-5)8-7-23(35-4)27(17)28)20-13-21-15-32(9-10-38-29(21)25(14-20)37-6)26(34)16-33-19(3)12-18(2)31-33/h7-8,11-14H,9-10,15-16H2,1-6H3
InChIKeyDEOVNWVIDXNBQG-UHFFFAOYSA-N
XLogP4.47
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42376220
2-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 42340247
(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 98249210
7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331971
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155
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
2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 56710503
2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 45229112
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
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-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 42319295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2.
What is the InChIKey of 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?
The InChIKey is DEOVNWVIDXNBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-17-11-22(30-28-24(36-5)8-7-23(35-4)27(17)28)20-13-21-15-32(9-10-38-29(21)25(14-20)37-6)26(34)16-33-19(3)12-18(2)31-33/h7-8,11-14H,9-10,15-16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 516.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42357935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).