2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide

C18H20N4O4 — CID 71707077

IUPAC2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1cnn(C)c1)C=C2
InChIInChI=1S/C18H20N4O4/c1-21-10-14(9-19-21)20-17(23)11-22-5-4-12-6-15(25-2)16(26-3)7-13(12)8-18(22)24/h4-7,9-10H,8,11H2,1-3H3,(H,20,23)
InChIKeyRDFARECWKFMHFT-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.43
Rot. Bonds5

About 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 71707077) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID71707077
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1cnn(C)c1)C=C2
InChIInChI=1S/C18H20N4O4/c1-21-10-14(9-19-21)20-17(23)11-22-5-4-12-6-15(25-2)16(26-3)7-13(12)8-18(22)24/h4-7,9-10H,8,11H2,1-3H3,(H,20,23)
InChIKeyRDFARECWKFMHFT-UHFFFAOYSA-N
XLogP1.43
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide (CID 71707077) is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide is COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1cnn(C)c1)C=C2.
What is the InChIKey of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is RDFARECWKFMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-21-10-14(9-19-21)20-17(23)11-22-5-4-12-6-15(25-2)16(26-3)7-13(12)8-18(22)24/h4-7,9-10H,8,11H2,1-3H3,(H,20,23).
What are the key properties of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide?
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 356.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 71707077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).