5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol

C33H29F3N4O3 — CID 170956657

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-6-azabicyclo[3.1.1]heptan-6-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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 170956657) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170956657
• Molecular Formula: C33H29F3N4O3
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.22
• 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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C6COCC5C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H29F3N4O3/c1-2-23-27(35)7-4-18-10-22(41)12-26(28(18)23)24-5-6-25-30(29(24)36)37-32(38-31(25)40-20-11-21(40)16-42-15-20)43-17-33-8-3-9-39(33)14-19(34)13-33/h1,4-7,10,12,19-21,41H,3,8-9,11,13-17H2/t19-,20?,21?,33+/m1/s1
• InChIKey: VBJWDKIALPMDDK-IFMUVJFISA-N
• XLogP: 5.35
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
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 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-6-azabicyclo[3.1.1]heptan-6-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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol (CID 170956657) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-6-azabicyclo[3.1.1]heptan-6-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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C6COCC5C6)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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is VBJWDKIALPMDDK-IFMUVJFISA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-2-23-27(35)7-4-18-10-22(41)12-26(28(18)23)24-5-6-25-30(29(24)36)37-32(38-31(25)40-20-11-21(40)16-42-15-20)43-17-33-8-3-9-39(33)14-19(34)13-33/h1,4-7,10,12,19-21,41H,3,8-9,11,13-17H2/t19-,20?,21?,33+/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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 586.61 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170956657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).