4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole

C35H38F2N8O2 — CID 166157360

About 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole (PubChem CID 166157360) has the molecular formula C35H38F2N8O2 and a molecular weight of 640.74 g/mol. Its IUPAC name is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole.

Molecular Properties

• Compound Name: 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole
• PubChem CID: 166157360
• Molecular Formula: C35H38F2N8O2
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.31
• IUPAC Name: 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole
• SMILES: Fc1c(-n2c3ccccc3c3c2cnn3C2CCCCO2)ncc2c(N3CCC=CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C35H38F2N8O2/c36-23-18-35(13-9-16-43(35)21-23)22-47-34-40-30-25(32(41-34)42-14-6-1-2-7-15-42)19-38-33(29(30)37)44-26-11-4-3-10-24(26)31-27(44)20-39-45(31)28-12-5-8-17-46-28/h1-4,10-11,19-20,23,28H,5-9,12-18,21-22H2/t23-,28?,35+/m1/s1
• InChIKey: RBXWNKKDDNBQBW-DEISHRSCSA-N
• XLogP: 6.27
• TPSA: 86.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole?

The IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole (CID 166157360) is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole.

What is the SMILES notation for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole?

The canonical SMILES for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole is Fc1c(-n2c3ccccc3c3c2cnn3C2CCCCO2)ncc2c(N3CCC=CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole?

The InChIKey is RBXWNKKDDNBQBW-DEISHRSCSA-N. The full InChI is InChI=1S/C35H38F2N8O2/c36-23-18-35(13-9-16-43(35)21-23)22-47-34-40-30-25(32(41-34)42-14-6-1-2-7-15-42)19-38-33(29(30)37)44-26-11-4-3-10-24(26)31-27(44)20-39-45(31)28-12-5-8-17-46-28/h1-4,10-11,19-20,23,28H,5-9,12-18,21-22H2/t23-,28?,35+/m1/s1.

What are the key properties of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole?

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole has a molecular weight of 640.74 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]indole is sourced from PubChem (CID 166157360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).