5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C36H38F3N5O3 — CID 176896058

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176896058) has the molecular formula C36H38F3N5O3 and a molecular weight of 645.73 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176896058
• Molecular Formula: C36H38F3N5O3
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.29
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC=CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H38F3N5O3/c1-2-25-28(38)8-7-22-15-24(45)16-26(29(22)25)31-30(39)32-27(18-40-31)33(43-12-6-11-36(20-43)10-3-4-14-47-36)42-34(41-32)46-21-35-9-5-13-44(35)19-23(37)17-35/h3-4,7-8,15-16,18,23,45H,2,5-6,9-14,17,19-21H2,1H3/t23-,35+,36?/m1/s1
• InChIKey: DHGKYRPWQLXXGD-TYMXXZLOSA-N
• XLogP: 6.66
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176896058) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC=CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is DHGKYRPWQLXXGD-TYMXXZLOSA-N. The full InChI is InChI=1S/C36H38F3N5O3/c1-2-25-28(38)8-7-22-15-24(45)16-26(29(22)25)31-30(39)32-27(18-40-31)33(43-12-6-11-36(20-43)10-3-4-14-47-36)42-34(41-32)46-21-35-9-5-13-44(35)19-23(37)17-35/h3-4,7-8,15-16,18,23,45H,2,5-6,9-14,17,19-21H2,1H3/t23-,35+,36?/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 645.73 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176896058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).