2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

C16H16N2O4 — CID 170859810

IUPAC2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESCOc1ccc(-c2cc3c([nH]2)C(=O)NCCC3=O)cc1OC
InChIInChI=1S/C16H16N2O4/c1-21-13-4-3-9(7-14(13)22-2)11-8-10-12(19)5-6-17-16(20)15(10)18-11/h3-4,7-8,18H,5-6H2,1-2H3,(H,17,20)
InChIKeyRMASMKKPZUYVKP-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.02
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 170859810) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
PubChem CID170859810
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESCOc1ccc(-c2cc3c([nH]2)C(=O)NCCC3=O)cc1OC
InChIInChI=1S/C16H16N2O4/c1-21-13-4-3-9(7-14(13)22-2)11-8-10-12(19)5-6-17-16(20)15(10)18-11/h3-4,7-8,18H,5-6H2,1-2H3,(H,17,20)
InChIKeyRMASMKKPZUYVKP-UHFFFAOYSA-N
XLogP2.02
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
CID 102158953
2-(3,4-dimethoxyphenyl)-1H-pyridin-4-one
CID 53229468
6-(3,4-dimethoxyphenyl)-1H-pyrazin-2-one
CID 106514360
3-(3,4-dimethoxyphenyl)-1,2-dihydropyrrol-5-one
CID 10466009
4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-1H-pyridin-2-one
CID 44545014
2-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 43654596
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
7-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 81224481
2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione
CID 23475447
4-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dihydroimidazol-2-one
CID 54226291
5-amino-8-methoxy-2,3-dihydro-1H-quinolin-4-one
CID 15045572
5-(3,4-dimethoxyphenyl)-N-methyl-1H-pyrazol-3-amine
CID 63047414

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (CID 170859810) is 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is COc1ccc(-c2cc3c([nH]2)C(=O)NCCC3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is RMASMKKPZUYVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-13-4-3-9(7-14(13)22-2)11-8-10-12(19)5-6-17-16(20)15(10)18-11/h3-4,7-8,18H,5-6H2,1-2H3,(H,17,20).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 300.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 170859810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).