1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate

C43H45F3N6O7 — CID 171063903

About 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate

1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate (PubChem CID 171063903) has the molecular formula C43H45F3N6O7 and a molecular weight of 814.86 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate.

Molecular Properties

• Compound Name: 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate
• PubChem CID: 171063903
• Molecular Formula: C43H45F3N6O7
• Molecular Weight: 814.86 g/mol
• Exact Mass: 814.33
• IUPAC Name: 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC(=O)CC5CCOCC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C43H45F3N6O7/c1-3-31-34(45)8-5-26-16-30(53)17-32(36(26)31)38-37(46)39-33(19-47-38)40(49-41(48-39)57-23-43-11-4-12-51(43)20-27(44)18-43)50-21-28-6-7-29(22-50)52(28)42(55)59-24(2)58-35(54)15-25-9-13-56-14-10-25/h1,5,8,16-17,19,24-25,27-29,53H,4,6-7,9-15,18,20-23H2,2H3/t24?,27?,28?,29?,43-/m0/s1
• InChIKey: GUYVIRCRVMRURY-QPUQEKKESA-N
• XLogP: 6.26
• TPSA: 139.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.86
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate?

The IUPAC name of 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate (CID 171063903) is 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate.

What is the SMILES notation for 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate?

The canonical SMILES for 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC(=O)CC5CCOCC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate?

The InChIKey is GUYVIRCRVMRURY-QPUQEKKESA-N. The full InChI is InChI=1S/C43H45F3N6O7/c1-3-31-34(45)8-5-26-16-30(53)17-32(36(26)31)38-37(46)39-33(19-47-38)40(49-41(48-39)57-23-43-11-4-12-51(43)20-27(44)18-43)50-21-28-6-7-29(22-50)52(28)42(55)59-24(2)58-35(54)15-25-9-13-56-14-10-25/h1,5,8,16-17,19,24-25,27-29,53H,4,6-7,9-15,18,20-23H2,2H3/t24?,27?,28?,29?,43-/m0/s1.

What are the key properties of 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate?

1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate has a molecular weight of 814.86 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(oxan-4-yl)acetyl]oxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(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]octane-8-carboxylate is sourced from PubChem (CID 171063903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).