(E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

C43H44F3N7O4 — CID 171828417

About (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

(E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (PubChem CID 171828417) has the molecular formula C43H44F3N7O4 and a molecular weight of 779.86 g/mol. Its IUPAC name is (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• PubChem CID: 171828417
• Molecular Formula: C43H44F3N7O4
• Molecular Weight: 779.86 g/mol
• Exact Mass: 779.34
• IUPAC Name: (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/CN6[C@@H]7CC[C@H]6COC7)C6(COC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C43H44F3N7O4/c1-2-31-34(45)12-9-27-6-3-7-32(36(27)31)38-37(46)39-33(19-47-38)40(49-41(48-39)57-26-42-13-5-14-51(42)20-28(44)18-42)50-16-17-53(43(23-50)24-56-25-43)35(54)8-4-15-52-29-10-11-30(52)22-55-21-29/h1,3-4,6-9,12,19,28-30H,5,10-11,13-18,20-26H2/b8-4+/t28-,29-,30+,42+/m1/s1
• InChIKey: DBBLIRMUPYJXCJ-WWZLBGRESA-N
• XLogP: 4.90
• TPSA: 96.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.86
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (CID 171828417) is (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/CN6[C@@H]7CC[C@H]6COC7)C6(COC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The InChIKey is DBBLIRMUPYJXCJ-WWZLBGRESA-N. The full InChI is InChI=1S/C43H44F3N7O4/c1-2-31-34(45)12-9-27-6-3-7-32(36(27)31)38-37(46)39-33(19-47-38)40(49-41(48-39)57-26-42-13-5-14-51(42)20-28(44)18-42)50-16-17-53(43(23-50)24-56-25-43)35(54)8-4-15-52-29-10-11-30(52)22-55-21-29/h1,3-4,6-9,12,19,28-30H,5,10-11,13-18,20-26H2/b8-4+/t28-,29-,30+,42+/m1/s1.

What are the key properties of (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

(E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one has a molecular weight of 779.86 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-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-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is sourced from PubChem (CID 171828417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).