1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C28H30N4O4 — CID 42397209

IUPAC1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C28H30N4O4/c1-18-14-23(29-27-22(18)6-5-7-24(27)34-3)20-15-21-17-31(12-13-36-28(21)25(16-20)35-4)26(33)9-11-32-10-8-19(2)30-32/h5-8,10,14-16H,9,11-13,17H2,1-4H3
InChIKeyGHGBYGIFJLFZRX-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.54
Rot. Bonds6

About 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 42397209) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID42397209
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C28H30N4O4/c1-18-14-23(29-27-22(18)6-5-7-24(27)34-3)20-15-21-17-31(12-13-36-28(21)25(16-20)35-4)26(33)9-11-32-10-8-19(2)30-32/h5-8,10,14-16H,9,11-13,17H2,1-4H3
InChIKeyGHGBYGIFJLFZRX-UHFFFAOYSA-N
XLogP4.54
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44191040
1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959
3-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 90668361
8-Methoxy-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11517420
cyclohexanecarboxylic acid{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-amide
CID 44190263
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
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
6-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 90668364
8-Methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 90668366
1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)cinnolin-4-yl]oxypyrrolidin-1-yl]propan-1-one
CID 134138703

Frequently Asked Questions

What is the IUPAC name of 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 42397209) is 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2.
What is the InChIKey of 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is GHGBYGIFJLFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18-14-23(29-27-22(18)6-5-7-24(27)34-3)20-15-21-17-31(12-13-36-28(21)25(16-20)35-4)26(33)9-11-32-10-8-19(2)30-32/h5-8,10,14-16H,9,11-13,17H2,1-4H3.
What are the key properties of 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 486.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 42397209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).