(1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one

C₃₂H₃₁F₃N₆O₃ — CID 171767216

About (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 171767216) has the molecular formula C₃₂H₃₁F₃N₆O₃ and a molecular weight of 604.63 g/mol. Its IUPAC name is (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

• Compound Name: (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one
• PubChem CID: 171767216
• Molecular Formula: C₃₂H₃₁F₃N₆O₃
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.24
• IUPAC Name: (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H31F3N6O3/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(12-36-27)29(41-14-18-9-24(41)30(43)37-18)39-31(38-28)44-15-32-6-3-7-40(32)13-17(33)11-32/h4-5,8,10,12,17-18,24,42H,2-3,6-7,9,11,13-15H2,1H3,(H,37,43)/t17-,18-,24-,32+/m1/s1
• InChIKey: YFDQSDLHIQYWTR-URWGBCRGSA-N
• XLogP: 4.42
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one?

The IUPAC name of (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 171767216) is (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one.

What is the SMILES notation for (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one?

The canonical SMILES for (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one?

The InChIKey is YFDQSDLHIQYWTR-URWGBCRGSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(12-36-27)29(41-14-18-9-24(41)30(43)37-18)39-31(38-28)44-15-32-6-3-7-40(32)13-17(33)11-32/h4-5,8,10,12,17-18,24,42H,2-3,6-7,9,11,13-15H2,1H3,(H,37,43)/t17-,18-,24-,32+/m1/s1.

What are the key properties of (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one?

(1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 604.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 171767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171767216 — identifiers, structure, computed properties (public domain)

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