5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol

C38H38F3N5O3 — CID 169184071

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 169184071) has the molecular formula C38H38F3N5O3 and a molecular weight of 669.75 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 169184071
• Molecular Formula: C38H38F3N5O3
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.29
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@H]6CC[C@@]([C@H]7CCCO7)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H38F3N5O3/c1-2-26-30(40)9-6-22-15-25(47)16-29(32(22)26)27-7-8-28-34(33(27)41)42-36(49-21-37-11-4-13-46(37)18-23(39)17-37)43-35(28)45-19-24-10-12-38(20-45,44-24)31-5-3-14-48-31/h1,6-9,15-16,23-24,31,44,47H,3-5,10-14,17-21H2/t23-,24-,31-,37+,38+/m1/s1
• InChIKey: FWSASJXTUKTACJ-BEVPKZSFSA-N
• XLogP: 5.86
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol (CID 169184071) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@H]6CC[C@@]([C@H]7CCCO7)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is FWSASJXTUKTACJ-BEVPKZSFSA-N. The full InChI is InChI=1S/C38H38F3N5O3/c1-2-26-30(40)9-6-22-15-25(47)16-29(32(22)26)27-7-8-28-34(33(27)41)42-36(49-21-37-11-4-13-46(37)18-23(39)17-37)43-35(28)45-19-24-10-12-38(20-45,44-24)31-5-3-14-48-31/h1,6-9,15-16,23-24,31,44,47H,3-5,10-14,17-21H2/t23-,24-,31-,37+,38+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 669.75 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 169184071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).