1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone

C25H24N4O3 — CID 42171855

IUPAC1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone
SMILESCOc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cn1nccc1C)C2
InChIInChI=1S/C25H24N4O3/c1-17-7-8-27-29(17)16-24(30)28-9-10-32-25-21(15-28)12-19(13-23(25)31-2)20-11-18-5-3-4-6-22(18)26-14-20/h3-8,11-14H,9-10,15-16H2,1-2H3
InChIKeyGQBQSGBRHNDKIN-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.84
Rot. Bonds4

About 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone

1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 42171855) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone
PubChem CID42171855
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone
SMILESCOc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cn1nccc1C)C2
InChIInChI=1S/C25H24N4O3/c1-17-7-8-27-29(17)16-24(30)28-9-10-32-25-21(15-28)12-19(13-23(25)31-2)20-11-18-5-3-4-6-22(18)26-14-20/h3-8,11-14H,9-10,15-16H2,1-2H3
InChIKeyGQBQSGBRHNDKIN-UHFFFAOYSA-N
XLogP3.84
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959
N-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-isobutyramide
CID 44190581
1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 44169941
1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 45489203
2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57396541
1-[4-[2-[4-(1-Phenylpyrazol-4-yl)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
CID 70683518
7-(2-Methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline
CID 70694004
5-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 90665375
5-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 90668363
6-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 90668364
9-[(1,5-dimethylpyrazol-3-yl)methoxy]-8-[(1,5-dimethylpyrazol-4-yl)methoxy]-4-ethyl-5-methyl-6H-phenanthridine
CID 164611124
US11261184, Example I-039
CID 138523608

Frequently Asked Questions

What is the IUPAC name of 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone (CID 42171855) is 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone is COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cn1nccc1C)C2.
What is the InChIKey of 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone?
The InChIKey is GQBQSGBRHNDKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17-7-8-27-29(17)16-24(30)28-9-10-32-25-21(15-28)12-19(13-23(25)31-2)20-11-18-5-3-4-6-22(18)26-14-20/h3-8,11-14H,9-10,15-16H2,1-2H3.
What are the key properties of 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone?
1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 428.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 42171855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).