7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C35H32N4O3 — CID 158946549

IUPAC7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1cncc(-c2ccc3c(c2)CCCC(=O)N3)c1.O=C1CCCc2cc(-c3cncc4ccccc34)ccc2N1
InChIInChI=1S/C19H16N2O.C16H16N2O2/c22-19-7-3-5-14-10-13(8-9-18(14)21-19)17-12-20-11-15-4-1-2-6-16(15)17;1-20-14-8-13(9-17-10-14)11-5-6-15-12(7-11)3-2-4-16(19)18-15/h1-2,4,6,8-12H,3,5,7H2,(H,21,22);5-10H,2-4H2,1H3,(H,18,19)
InChIKeyJKWVYJFLQZTXDO-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.21
Rot. Bonds3

About 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 158946549) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID158946549
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1cncc(-c2ccc3c(c2)CCCC(=O)N3)c1.O=C1CCCc2cc(-c3cncc4ccccc34)ccc2N1
InChIInChI=1S/C19H16N2O.C16H16N2O2/c22-19-7-3-5-14-10-13(8-9-18(14)21-19)17-12-20-11-15-4-1-2-6-16(15)17;1-20-14-8-13(9-17-10-14)11-5-6-15-12(7-11)3-2-4-16(19)18-15/h1-2,4,6,8-12H,3,5,7H2,(H,21,22);5-10H,2-4H2,1H3,(H,18,19)
InChIKeyJKWVYJFLQZTXDO-UHFFFAOYSA-N
XLogP7.21
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

6-(5-methoxypyridin-3-yl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 25180503
6-(5-Methoxypyridin-3-yl)-3,4-dihydroquinolin-2(1H)-one
CID 25180298
N-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
CID 44533294
US9611224, Example 47ii
CID 89923349
US9611224, Example 3
CID 89923367
N-(4-fluorophenyl)-2-(4-isoquinolin-4-yloxycyclohexyl)acetamide
CID 121328249
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(5-methoxy-2-pyridinyl)benzamide
CID 140778987
N-[4-(3-fluoro-5-methoxy-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 175481208
3-(4-fluorophenyl)-N-(7-methyl-6H-isochromeno[3,4-c]pyridin-8-yl)propanamide
CID 176277658
3-(4-fluorophenyl)-N-(1-methyl-6H-isochromeno[3,4-c]pyridin-8-yl)propanamide
CID 176277663
4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11712960
6-[(Z)-1-(4-methoxyphenyl)-2-pyridin-3-ylethenyl]-3,4-dihydro-1H-quinolin-2-one
CID 19854625

Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 158946549) is 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1cncc(-c2ccc3c(c2)CCCC(=O)N3)c1.O=C1CCCc2cc(-c3cncc4ccccc34)ccc2N1.
What is the InChIKey of 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is JKWVYJFLQZTXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O.C16H16N2O2/c22-19-7-3-5-14-10-13(8-9-18(14)21-19)17-12-20-11-15-4-1-2-6-16(15)17;1-20-14-8-13(9-17-10-14)11-5-6-15-12(7-11)3-2-4-16(19)18-15/h1-2,4,6,8-12H,3,5,7H2,(H,21,22);5-10H,2-4H2,1H3,(H,18,19).
What are the key properties of 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 556.67 g/mol, XLogP of 7.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isoquinolin-4-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one;7-(5-methoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 158946549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).