8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

C34H36F3N5O3 — CID 171767074

About 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171767074) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 171767074
• Molecular Formula: C34H36F3N5O3
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.28
• IUPAC Name: 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCC5CC(O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H36F3N5O3/c1-2-24-27(36)7-4-18-10-22(43)13-25(28(18)24)30-29(37)31-26(15-38-30)32(42-20-5-6-21(42)12-23(44)11-20)40-33(39-31)45-17-34-8-3-9-41(34)16-19(35)14-34/h4,7,10,13,15,19-21,23,43-44H,2-3,5-6,8-9,11-12,14,16-17H2,1H3/t19-,20?,21?,23?,34+/m1/s1
• InChIKey: UPGPYPFPWXMVNI-AQFIFONLSA-N
• XLogP: 5.84
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 171767074) is 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCC5CC(O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is UPGPYPFPWXMVNI-AQFIFONLSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c1-2-24-27(36)7-4-18-10-22(43)13-25(28(18)24)30-29(37)31-26(15-38-30)32(42-20-5-6-21(42)12-23(44)11-20)40-33(39-31)45-17-34-8-3-9-41(34)16-19(35)14-34/h4,7,10,13,15,19-21,23,43-44H,2-3,5-6,8-9,11-12,14,16-17H2,1H3/t19-,20?,21?,23?,34+/m1/s1.

What are the key properties of 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?

8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 619.69 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171767074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).