4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one

C27H28N4O3 — CID 67138891

About 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one

4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (PubChem CID 67138891) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
• PubChem CID: 67138891
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
• SMILES: [H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2
• InChI: InChI=1S/C27H28N4O3/c1-5-18-9-8-16-13-30(26(28)24(16)29-18)14-22(32)17-11-19(27(2,3)4)25-21(12-17)31-10-6-7-20(31)23(33)15-34-25/h6-12,28H,5,13-15H2,1-4H3/b28-26+
• InChIKey: ILGHVBFYVNKAMH-BYCLXTJYSA-N
• XLogP: 4.33
• TPSA: 88.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?

The IUPAC name of 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (CID 67138891) is 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one.

What is the SMILES notation for 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?

The canonical SMILES for 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one is [H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2.

What is the InChIKey of 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?

The InChIKey is ILGHVBFYVNKAMH-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-5-18-9-8-16-13-30(26(28)24(16)29-18)14-22(32)17-11-19(27(2,3)4)25-21(12-17)31-10-6-7-20(31)23(33)15-34-25/h6-12,28H,5,13-15H2,1-4H3/b28-26+.

What are the key properties of 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?

4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one has a molecular weight of 456.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one is sourced from PubChem (CID 67138891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).