4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H34F3N5O2 — CID 169184391

About 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169184391) has the molecular formula C36H34F3N5O2 and a molecular weight of 625.70 g/mol. Its IUPAC name is 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169184391
• Molecular Formula: C36H34F3N5O2
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CC7CC(C6)CC5C7)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H34F3N5O2/c1-2-26-29(38)5-4-21-13-25(45)14-27(30(21)26)32-31(39)33-28(16-40-32)34(44-23-9-19-8-20(11-23)12-24(44)10-19)42-35(41-33)46-18-36-6-3-7-43(36)17-22(37)15-36/h1,4-5,13-14,16,19-20,22-24,45H,3,6-12,15,17-18H2/t19?,20?,22-,23?,24?,36+/m1/s1
• InChIKey: YGGCCHWNAYPRAQ-RGMQCIDCSA-N
• XLogP: 6.53
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169184391) is 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CC7CC(C6)CC5C7)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is YGGCCHWNAYPRAQ-RGMQCIDCSA-N. The full InChI is InChI=1S/C36H34F3N5O2/c1-2-26-29(38)5-4-21-13-25(45)14-27(30(21)26)32-31(39)33-28(16-40-32)34(44-23-9-19-8-20(11-23)12-24(44)10-19)42-35(41-33)46-18-36-6-3-7-43(36)17-22(37)15-36/h1,4-5,13-14,16,19-20,22-24,45H,3,6-12,15,17-18H2/t19?,20?,22-,23?,24?,36+/m1/s1.

What are the key properties of 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 625.70 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169184391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).