7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

C29H34ClFN4O2 — CID 169145363

About 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (PubChem CID 169145363) has the molecular formula C29H34ClFN4O2 and a molecular weight of 525.07 g/mol. Its IUPAC name is 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• PubChem CID: 169145363
• Molecular Formula: C29H34ClFN4O2
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.24
• IUPAC Name: 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• SMILES: FC1CN2CCC[C@@]2(COc2nc3c(c(N4CCC=CCC4)n2)COC2(CCc4c(Cl)cccc42)C3)C1
• InChI: InChI=1S/C29H34ClFN4O2/c30-24-8-5-7-23-21(24)9-11-29(23)16-25-22(18-37-29)26(34-12-3-1-2-4-13-34)33-27(32-25)36-19-28-10-6-14-35(28)17-20(31)15-28/h1-2,5,7-8,20H,3-4,6,9-19H2/t20?,28-,29?/m0/s1
• InChIKey: FYJPKBYIHQJNRD-DYTPLTOFSA-N
• XLogP: 5.16
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

The IUPAC name of 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (CID 169145363) is 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

What is the SMILES notation for 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

The canonical SMILES for 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is FC1CN2CCC[C@@]2(COc2nc3c(c(N4CCC=CCC4)n2)COC2(CCc4c(Cl)cccc42)C3)C1.

What is the InChIKey of 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

The InChIKey is FYJPKBYIHQJNRD-DYTPLTOFSA-N. The full InChI is InChI=1S/C29H34ClFN4O2/c30-24-8-5-7-23-21(24)9-11-29(23)16-25-22(18-37-29)26(34-12-3-1-2-4-13-34)33-27(32-25)36-19-28-10-6-14-35(28)17-20(31)15-28/h1-2,5,7-8,20H,3-4,6,9-19H2/t20?,28-,29?/m0/s1.

What are the key properties of 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] has a molecular weight of 525.07 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(2,3,6,7-tetrahydroazepin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is sourced from PubChem (CID 169145363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).