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

C29H36ClFN4O2 — CID 169145862

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

4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (PubChem CID 169145862) has the molecular formula C29H36ClFN4O2 and a molecular weight of 527.08 g/mol. Its IUPAC name is 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• PubChem CID: 169145862
• Molecular Formula: C29H36ClFN4O2
• Molecular Weight: 527.08 g/mol
• Exact Mass: 526.25
• IUPAC Name: 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• SMILES: F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCc4c(Cl)cccc42)C3)C1
• InChI: InChI=1S/C29H36ClFN4O2/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/h5,7-8,20H,1-4,6,9-19H2/t20-,28+,29?/m1/s1
• InChIKey: UWWGNMKTWRFLIG-SQZORMKFSA-N
• XLogP: 5.38
• 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	527.08
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (CID 169145862) is 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

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

The canonical SMILES for 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCc4c(Cl)cccc42)C3)C1.

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

The InChIKey is UWWGNMKTWRFLIG-SQZORMKFSA-N. The full InChI is InChI=1S/C29H36ClFN4O2/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/h5,7-8,20H,1-4,6,9-19H2/t20-,28+,29?/m1/s1.

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

4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] has a molecular weight of 527.08 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is sourced from PubChem (CID 169145862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).