[1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide

C31H36ClFN6O2 — CID 169145494

About [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide

[1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide (PubChem CID 169145494) has the molecular formula C31H36ClFN6O2 and a molecular weight of 579.12 g/mol. Its IUPAC name is [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide.

Molecular Properties

• Compound Name: [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide
• PubChem CID: 169145494
• Molecular Formula: C31H36ClFN6O2
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.26
• IUPAC Name: [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide
• SMILES: N#C/N=C/C1CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1
• InChI: InChI=1S/C31H36ClFN6O2/c32-26-7-3-6-25-23(26)8-10-31(25)14-27-24(18-41-31)28(38-11-2-1-5-21(16-38)15-35-20-34)37-29(36-27)40-19-30-9-4-12-39(30)17-22(33)13-30/h3,6-7,15,21-22H,1-2,4-5,8-14,16-19H2/b35-15+/t21?,22-,30+,31+/m1/s1
• InChIKey: CBNKXBLJFLQVFM-ZBXDSNGLSA-N
• XLogP: 5.16
• TPSA: 86.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide?

The IUPAC name of [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide (CID 169145494) is [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide.

What is the SMILES notation for [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide?

The canonical SMILES for [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide is N#C/N=C/C1CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1.

What is the InChIKey of [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide?

The InChIKey is CBNKXBLJFLQVFM-ZBXDSNGLSA-N. The full InChI is InChI=1S/C31H36ClFN6O2/c32-26-7-3-6-25-23(26)8-10-31(25)14-27-24(18-41-31)28(38-11-2-1-5-21(16-38)15-35-20-34)37-29(36-27)40-19-30-9-4-12-39(30)17-22(33)13-30/h3,6-7,15,21-22H,1-2,4-5,8-14,16-19H2/b35-15+/t21?,22-,30+,31+/m1/s1.

What are the key properties of [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide?

[1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide has a molecular weight of 579.12 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S)-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'-yl]azepan-3-yl]methylidenecyanamide is sourced from PubChem (CID 169145494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).