[4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate

C36H33F4N5O4 — CID 175974603

About [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate

[4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate (PubChem CID 175974603) has the molecular formula C36H33F4N5O4 and a molecular weight of 675.68 g/mol. Its IUPAC name is [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate.

Molecular Properties

• Compound Name: [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
• PubChem CID: 175974603
• Molecular Formula: C36H33F4N5O4
• Molecular Weight: 675.68 g/mol
• Exact Mass: 675.25
• IUPAC Name: [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
• SMILES: C#Cc1c(F)ccc2cc(OC=O)cc(-c3c(F)c(OC)c4c(N5CC6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H33F4N5O4/c1-3-24-26(38)8-5-19-11-23(49-18-46)12-25(27(19)24)28-30(39)32-29(33(47-2)31(28)40)34(44-15-21-6-7-22(16-44)41-21)43-35(42-32)48-17-36-9-4-10-45(36)14-20(37)13-36/h1,5,8,11-12,18,20-22,41H,4,6-7,9-10,13-17H2,2H3/t20-,21+,22?,36+/m1/s1
• InChIKey: OLGKMRSAIRKRPT-HHZDCEFESA-N
• XLogP: 5.29
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

The IUPAC name of [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate (CID 175974603) is [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate.

What is the SMILES notation for [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

The canonical SMILES for [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate is C#Cc1c(F)ccc2cc(OC=O)cc(-c3c(F)c(OC)c4c(N5CC6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

The InChIKey is OLGKMRSAIRKRPT-HHZDCEFESA-N. The full InChI is InChI=1S/C36H33F4N5O4/c1-3-24-26(38)8-5-19-11-23(49-18-46)12-25(27(19)24)28-30(39)32-29(33(47-2)31(28)40)34(44-15-21-6-7-22(16-44)41-21)43-35(42-32)48-17-36-9-4-10-45(36)14-20(37)13-36/h1,5,8,11-12,18,20-22,41H,4,6-7,9-10,13-17H2,2H3/t20-,21+,22?,36+/m1/s1.

What are the key properties of [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

[4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate has a molecular weight of 675.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate is sourced from PubChem (CID 175974603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).