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

C19H22N4O4 — CID 110206389

IUPAC3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cnn(C)c1)C=C2
InChIInChI=1S/C19H22N4O4/c1-22-12-15(11-20-22)21-18(24)5-7-23-6-4-13-8-16(26-2)17(27-3)9-14(13)10-19(23)25/h4,6,8-9,11-12H,5,7,10H2,1-3H3,(H,21,24)
InChIKeyNOZFCEBTAFIKGC-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.82
Rot. Bonds6

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

3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide (PubChem CID 110206389) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide
PubChem CID110206389
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cnn(C)c1)C=C2
InChIInChI=1S/C19H22N4O4/c1-22-12-15(11-20-22)21-18(24)5-7-23-6-4-13-8-16(26-2)17(27-3)9-14(13)10-19(23)25/h4,6,8-9,11-12H,5,7,10H2,1-3H3,(H,21,24)
InChIKeyNOZFCEBTAFIKGC-UHFFFAOYSA-N
XLogP1.82
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 71707077
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 71826016
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide
CID 75490652
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide
CID 71702956
4-bromo-3,5-dimethoxy-N-(1-methylpyrazol-4-yl)benzamide
CID 32606056
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97488182
4,4,4-trifluoro-N-(1-methylpyrazol-4-yl)butanamide
CID 155981643
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71708025
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide (CID 110206389) is 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide is COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cnn(C)c1)C=C2.
What is the InChIKey of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is NOZFCEBTAFIKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-22-12-15(11-20-22)21-18(24)5-7-23-6-4-13-8-16(26-2)17(27-3)9-14(13)10-19(23)25/h4,6,8-9,11-12H,5,7,10H2,1-3H3,(H,21,24).
What are the key properties of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide?
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 370.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 110206389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).