5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one

C31H32F2N6O2 — CID 164534704

About 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one

5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one (PubChem CID 164534704) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one.

Molecular Properties

• Compound Name: 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one
• PubChem CID: 164534704
• Molecular Formula: C31H32F2N6O2
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one
• SMILES: O=C1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)CCCN1
• InChI: InChI=1S/C31H32F2N6O2/c32-23-9-2-7-20-6-1-8-21(25(20)23)27-26(33)28-22(18-35-27)29(38-14-5-13-34-24(40)10-17-38)37-30(36-28)41-19-31-11-3-15-39(31)16-4-12-31/h1-2,6-9,18H,3-5,10-17,19H2,(H,34,40)
• InChIKey: FTVYFPGATOJXNR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one?

The IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one (CID 164534704) is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one.

What is the SMILES notation for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one?

The canonical SMILES for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one is O=C1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)CCCN1.

What is the InChIKey of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one?

The InChIKey is FTVYFPGATOJXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c32-23-9-2-7-20-6-1-8-21(25(20)23)27-26(33)28-22(18-35-27)29(38-14-5-13-34-24(40)10-17-38)37-30(36-28)41-19-31-11-3-15-39(31)16-4-12-31/h1-2,6-9,18H,3-5,10-17,19H2,(H,34,40).

What are the key properties of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one?

5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one has a molecular weight of 558.63 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one is sourced from PubChem (CID 164534704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).