3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C32H28FN5O2 — CID 58553922

About 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 58553922) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

• Compound Name: 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• PubChem CID: 58553922
• Molecular Formula: C32H28FN5O2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• SMILES: O=C1C(c2ccccc2F)=NC2(CCCCCC2)N1CC#Cc1cnc2c(c1)CC1(C2)C(=O)Nc2ncccc21
• InChI: InChI=1S/C32H28FN5O2/c33-25-12-4-3-10-23(25)27-29(39)38(32(37-27)13-5-1-2-6-14-32)16-8-9-21-17-22-18-31(19-26(22)35-20-21)24-11-7-15-34-28(24)36-30(31)40/h3-4,7,10-12,15,17,20H,1-2,5-6,13-14,16,18-19H2,(H,34,36,40)
• InChIKey: PYRIXPSRUXQXBG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 87.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The IUPAC name of 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 58553922) is 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

What is the SMILES notation for 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The canonical SMILES for 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is O=C1C(c2ccccc2F)=NC2(CCCCCC2)N1CC#Cc1cnc2c(c1)CC1(C2)C(=O)Nc2ncccc21.

What is the InChIKey of 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The InChIKey is PYRIXPSRUXQXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c33-25-12-4-3-10-23(25)27-29(39)38(32(37-27)13-5-1-2-6-14-32)16-8-9-21-17-22-18-31(19-26(22)35-20-21)24-11-7-15-34-28(24)36-30(31)40/h3-4,7,10-12,15,17,20H,1-2,5-6,13-14,16,18-19H2,(H,34,36,40).

What are the key properties of 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 533.61 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[3-[2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]prop-1-ynyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 58553922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).