5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol

C33H32F2N4O3 — CID 166162594

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166162594) has the molecular formula C33H32F2N4O3 and a molecular weight of 570.64 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166162594
• Molecular Formula: C33H32F2N4O3
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCOCC5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H32F2N4O3/c1-2-23-27(34)9-6-21-18-22(40)19-26(28(21)23)24-7-8-25-30(29(24)35)36-32(37-31(25)38-12-5-16-41-17-15-38)42-20-33-10-3-13-39(33)14-4-11-33/h1,6-9,18-19,40H,3-5,10-17,20H2
• InChIKey: RUWYUDCCNFDGHQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.65
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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol (CID 166162594) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCOCC5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is RUWYUDCCNFDGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3/c1-2-23-27(34)9-6-21-18-22(40)19-26(28(21)23)24-7-8-25-30(29(24)35)36-32(37-31(25)38-12-5-16-41-17-15-38)42-20-33-10-3-13-39(33)14-4-11-33/h1,6-9,18-19,40H,3-5,10-17,20H2.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 570.64 g/mol, XLogP of 5.65, 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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166162594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).