8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C31H33N5O2 — CID 167207159

About 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 167207159) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• PubChem CID: 167207159
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• SMILES: CC1CCCN1C1CCc2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCNC6=O)c4c3)cc2CC1
• InChI: InChI=1S/C31H33N5O2/c1-19-3-2-13-36(19)25-9-6-20-4-5-22(15-21(20)7-10-25)24-16-27-29(34-35-30(27)33-18-24)23-8-11-26-28(17-23)38-14-12-32-31(26)37/h4-5,8,11,15-19,25H,2-3,6-7,9-10,12-14H2,1H3,(H,32,37)(H,33,34,35)
• InChIKey: DOQVHYSAFWETKY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The IUPAC name of 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 167207159) is 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CC1CCCN1C1CCc2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCNC6=O)c4c3)cc2CC1.

What is the InChIKey of 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The InChIKey is DOQVHYSAFWETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-19-3-2-13-36(19)25-9-6-20-4-5-22(15-21(20)7-10-25)24-16-27-29(34-35-30(27)33-18-24)23-8-11-26-28(17-23)38-14-12-32-31(26)37/h4-5,8,11,15-19,25H,2-3,6-7,9-10,12-14H2,1H3,(H,32,37)(H,33,34,35).

What are the key properties of 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 507.64 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 167207159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).