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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

C36H35F3N4O3 — CID 170956821

About 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 170956821) has the molecular formula C36H35F3N4O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

• Compound Name: 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
• PubChem CID: 170956821
• Molecular Formula: C36H35F3N4O3
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.27
• IUPAC Name: 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)C6(C)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H35F3N4O3/c1-3-25-29(38)10-5-20-13-24(44)14-28(30(20)25)26-8-9-27-32(31(26)39)40-34(46-19-36-11-4-12-43(36)18-23(37)15-36)41-33(27)42-16-21-6-7-22(17-42)35(21,2)45/h1,5,8-10,13-14,21-23,44-45H,4,6-7,11-12,15-19H2,2H3/t21?,22?,23-,35?,36+/m1/s1
• InChIKey: HIOLMZPICTVEOM-MBNCCCNQSA-N
• XLogP: 5.97
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?

The IUPAC name of 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 170956821) is 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

What is the SMILES notation for 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?

The canonical SMILES for 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)C6(C)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?

The InChIKey is HIOLMZPICTVEOM-MBNCCCNQSA-N. The full InChI is InChI=1S/C36H35F3N4O3/c1-3-25-29(38)10-5-20-13-24(44)14-28(30(20)25)26-8-9-27-32(31(26)39)40-34(46-19-36-11-4-12-43(36)18-23(37)15-36)41-33(27)42-16-21-6-7-22(17-42)35(21,2)45/h1,5,8-10,13-14,21-23,44-45H,4,6-7,11-12,15-19H2,2H3/t21?,22?,23-,35?,36+/m1/s1.

What are the key properties of 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?

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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 628.70 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]quinazolin-4-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 170956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).