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

C33H35N5O2 — CID 166137981

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

8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one (PubChem CID 166137981) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one.

Molecular Properties

• Compound Name: 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one
• PubChem CID: 166137981
• Molecular Formula: C33H35N5O2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.28
• IUPAC Name: 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one
• SMILES: C[C@@H]1CCCN1C1CCc2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCC5(CC5)NC6=O)c4c3)cc2CC1
• InChI: InChI=1S/C33H35N5O2/c1-20-3-2-14-38(20)26-9-6-21-4-5-23(15-22(21)7-10-26)25-16-28-30(36-37-31(28)34-18-25)24-8-11-27-29(17-24)40-19-33(12-13-33)35-32(27)39/h4-5,8,11,15-18,20,26H,2-3,6-7,9-10,12-14,19H2,1H3,(H,35,39)(H,34,36,37)/t20-,26?/m1/s1
• InChIKey: BDRQAKBHJFVUNC-TUHVGIAZSA-N
• XLogP: 5.68
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one (CID 166137981) is 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one.

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

The canonical SMILES for 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one is C[C@@H]1CCCN1C1CCc2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCC5(CC5)NC6=O)c4c3)cc2CC1.

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

The InChIKey is BDRQAKBHJFVUNC-TUHVGIAZSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-20-3-2-14-38(20)26-9-6-21-4-5-23(15-22(21)7-10-26)25-16-28-30(36-37-31(28)34-18-25)24-8-11-27-29(17-24)40-19-33(12-13-33)35-32(27)39/h4-5,8,11,15-18,20,26H,2-3,6-7,9-10,12-14,19H2,1H3,(H,35,39)(H,34,36,37)/t20-,26?/m1/s1.

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

8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one has a molecular weight of 533.68 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one is sourced from PubChem (CID 166137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).