2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate

C34H37F2N5O4 — CID 177326441

About 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate

2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate (PubChem CID 177326441) has the molecular formula C34H37F2N5O4 and a molecular weight of 617.70 g/mol. Its IUPAC name is 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate
• PubChem CID: 177326441
• Molecular Formula: C34H37F2N5O4
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate
• SMILES: CC1COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(CCOC=O)c45)ncc23)C1
• InChI: InChI=1S/C34H37F2N5O4/c1-22-17-40(12-14-43-19-22)32-27-16-37-30(26-8-3-7-23-5-2-6-24(28(23)26)9-13-44-21-42)29(36)31(27)38-33(39-32)45-20-34-10-4-11-41(34)18-25(35)15-34/h2-3,5-8,16,21-22,25H,4,9-15,17-20H2,1H3/t22?,25-,34+/m1/s1
• InChIKey: GYHXDBOREMPUPO-WMFUJCRKSA-N
• XLogP: 5.13
• TPSA: 89.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate?

The IUPAC name of 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate (CID 177326441) is 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate.

What is the SMILES notation for 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate?

The canonical SMILES for 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate is CC1COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(CCOC=O)c45)ncc23)C1.

What is the InChIKey of 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate?

The InChIKey is GYHXDBOREMPUPO-WMFUJCRKSA-N. The full InChI is InChI=1S/C34H37F2N5O4/c1-22-17-40(12-14-43-19-22)32-27-16-37-30(26-8-3-7-23-5-2-6-24(28(23)26)9-13-44-21-42)29(36)31(27)38-33(39-32)45-20-34-10-4-11-41(34)18-25(35)15-34/h2-3,5-8,16,21-22,25H,4,9-15,17-20H2,1H3/t22?,25-,34+/m1/s1.

What are the key properties of 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate?

2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate has a molecular weight of 617.70 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate is sourced from PubChem (CID 177326441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).