(Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one

C40H34F4N8O3 — CID 175976390

About (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one

(Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one (PubChem CID 175976390) has the molecular formula C40H34F4N8O3 and a molecular weight of 750.76 g/mol. Its IUPAC name is (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
• PubChem CID: 175976390
• Molecular Formula: C40H34F4N8O3
• Molecular Weight: 750.76 g/mol
• Exact Mass: 750.27
• IUPAC Name: (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)/C(F)=C/c5cnccn5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H34F4N8O3/c1-2-28-31(42)7-4-22-12-27(53)14-29(33(22)28)35-34(44)36-30(17-47-35)37(49-39(48-36)55-21-40-8-3-11-51(40)18-23(41)15-40)50-19-25-5-6-26(20-50)52(25)38(54)32(43)13-24-16-45-9-10-46-24/h1,4,7,9-10,12-14,16-17,23,25-26,53H,3,5-6,8,11,15,18-21H2/b32-13-/t23-,25-,26+,40+/m1/s1
• InChIKey: PQXJDOLFYQUDPY-GLQZIVIZSA-N
• XLogP: 5.75
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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 (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one (CID 175976390) is (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)/C(F)=C/c5cnccn5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

The InChIKey is PQXJDOLFYQUDPY-GLQZIVIZSA-N. The full InChI is InChI=1S/C40H34F4N8O3/c1-2-28-31(42)7-4-22-12-27(53)14-29(33(22)28)35-34(44)36-30(17-47-35)37(49-39(48-36)55-21-40-8-3-11-51(40)18-23(41)15-40)50-19-25-5-6-26(20-50)52(25)38(54)32(43)13-24-16-45-9-10-46-24/h1,4,7,9-10,12-14,16-17,23,25-26,53H,3,5-6,8,11,15,18-21H2/b32-13-/t23-,25-,26+,40+/m1/s1.

What are the key properties of (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

(Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one has a molecular weight of 750.76 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one is sourced from PubChem (CID 175976390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).