9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C30H34ClFN6O4 — CID 176703939

About 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 176703939) has the molecular formula C30H34ClFN6O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 176703939
• Molecular Formula: C30H34ClFN6O4
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.23
• IUPAC Name: 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• SMILES: O=C1NC(=O)C2(CCCN(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c3COC3(CCc5c(Cl)cccc53)C4)C2)N1
• InChI: InChI=1S/C30H34ClFN6O4/c31-22-5-1-4-21-19(22)6-9-30(21)13-23-20(15-42-30)24(37-10-3-8-29(16-37)25(39)35-26(40)36-29)34-27(33-23)41-17-28-7-2-11-38(28)14-18(32)12-28/h1,4-5,18H,2-3,6-17H2,(H2,35,36,39,40)/t18?,28-,29?,30?/m0/s1
• InChIKey: LLFIBBXWOSVKEX-UIYXTYANSA-N
• XLogP: 3.18
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 176703939) is 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCCN(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c3COC3(CCc5c(Cl)cccc53)C4)C2)N1.

What is the InChIKey of 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is LLFIBBXWOSVKEX-UIYXTYANSA-N. The full InChI is InChI=1S/C30H34ClFN6O4/c31-22-5-1-4-21-19(22)6-9-30(21)13-23-20(15-42-30)24(37-10-3-8-29(16-37)25(39)35-26(40)36-29)34-27(33-23)41-17-28-7-2-11-38(28)14-18(32)12-28/h1,4-5,18H,2-3,6-17H2,(H2,35,36,39,40)/t18?,28-,29?,30?/m0/s1.

What are the key properties of 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 597.09 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-chloro-2'-[[(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'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 176703939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).