4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H29F3N6O2 — CID 171614140

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171614140) has the molecular formula C34H29F3N6O2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171614140
• Molecular Formula: C34H29F3N6O2
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.23
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C=C[C@@H](C5)N6)nc(OC[C@]56CC(=C)CN5C[C@@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H29F3N6O2/c1-3-24-27(36)7-4-19-8-23(44)9-25(28(19)24)30-29(37)31-26(12-38-30)32(42-15-21-5-6-22(16-42)39-21)41-33(40-31)45-17-34-10-18(2)13-43(34)14-20(35)11-34/h1,4-9,12,20-22,39,44H,2,10-11,13-17H2/t20-,21-,22+,34+/m0/s1
• InChIKey: YQWDJVDSEPKWLP-MKIDVKDJSA-N
• XLogP: 4.65
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171614140) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C=C[C@@H](C5)N6)nc(OC[C@]56CC(=C)CN5C[C@@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is YQWDJVDSEPKWLP-MKIDVKDJSA-N. The full InChI is InChI=1S/C34H29F3N6O2/c1-3-24-27(36)7-4-19-8-23(44)9-25(28(19)24)30-29(37)31-26(12-38-30)32(42-15-21-5-6-22(16-42)39-21)41-33(40-31)45-17-34-10-18(2)13-43(34)14-20(35)11-34/h1,4-9,12,20-22,39,44H,2,10-11,13-17H2/t20-,21-,22+,34+/m0/s1.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 610.64 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171614140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).