8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

C30H32N4O3 — CID 146274878

About 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 146274878) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 146274878
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4ccc5c(c4)OCCN(C)C5=O)c3c2)ccc1C1CCN(C)CC1
• InChI: InChI=1S/C30H32N4O3/c1-33-10-8-19(9-11-33)23-6-4-20(15-27(23)36-3)22-14-25-26(18-32-29(25)31-17-22)21-5-7-24-28(16-21)37-13-12-34(2)30(24)35/h4-7,14-19H,8-13H2,1-3H3,(H,31,32)
• InChIKey: NQZRQFWNGXJGIR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 146274878) is 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cc(-c2cnc3[nH]cc(-c4ccc5c(c4)OCCN(C)C5=O)c3c2)ccc1C1CCN(C)CC1.

What is the InChIKey of 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is NQZRQFWNGXJGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-33-10-8-19(9-11-33)23-6-4-20(15-27(23)36-3)22-14-25-26(18-32-29(25)31-17-22)21-5-7-24-28(16-21)37-13-12-34(2)30(24)35/h4-7,14-19H,8-13H2,1-3H3,(H,31,32).

What are the key properties of 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?

8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 496.61 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 146274878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).