3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C33H32F2N6O2 — CID 167380995

About 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 167380995) has the molecular formula C33H32F2N6O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

• Compound Name: 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
• PubChem CID: 167380995
• Molecular Formula: C33H32F2N6O2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
• SMILES: Fc1c(-c2cccc3cccc(F)c23)ncc2c(CCc3cnn4c3OCCC4)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C33H32F2N6O2/c34-25-9-2-7-21-6-1-8-23(27(21)25)29-28(35)30-24(19-36-29)26(11-10-22-18-37-41-16-5-17-42-31(22)41)38-32(39-30)43-20-33-12-3-14-40(33)15-4-13-33/h1-2,6-9,18-19H,3-5,10-17,20H2
• InChIKey: ZBPXNSURGHFWCQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 78.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?

The IUPAC name of 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 167380995) is 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

What is the SMILES notation for 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?

The canonical SMILES for 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(CCc3cnn4c3OCCC4)nc(OCC34CCCN3CCC4)nc12.

What is the InChIKey of 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?

The InChIKey is ZBPXNSURGHFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O2/c34-25-9-2-7-21-6-1-8-23(27(21)25)29-28(35)30-24(19-36-29)26(11-10-22-18-37-41-16-5-17-42-31(22)41)38-32(39-30)43-20-33-12-3-14-40(33)15-4-13-33/h1-2,6-9,18-19H,3-5,10-17,20H2.

What are the key properties of 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?

3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 582.66 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 167380995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).