(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone

C20H21N3O3 — CID 127777972

About (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone (PubChem CID 127777972) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone.

Molecular Properties

• Compound Name: (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
• PubChem CID: 127777972
• Molecular Formula: C20H21N3O3
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.16
• IUPAC Name: (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
• SMILES: COc1cc2c(cc1OC)CCN(C(=O)c1ccc3cc[nH]c3n1)CC2
• InChI: InChI=1S/C20H21N3O3/c1-25-17-11-14-6-9-23(10-7-15(14)12-18(17)26-2)20(24)16-4-3-13-5-8-21-19(13)22-16/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: CSEUMKSJALWHOI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?

The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone (CID 127777972) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone.

What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?

The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1ccc3cc[nH]c3n1)CC2.

What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?

The InChIKey is CSEUMKSJALWHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-17-11-14-6-9-23(10-7-15(14)12-18(17)26-2)20(24)16-4-3-13-5-8-21-19(13)22-16/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,21,22).

What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone has a molecular weight of 351.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone is sourced from PubChem (CID 127777972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).