1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol

C67H61F6N9O5 — CID 170956529

About 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol

1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol (PubChem CID 170956529) has the molecular formula C67H61F6N9O5 and a molecular weight of 1186.27 g/mol. Its IUPAC name is 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol
• PubChem CID: 170956529
• Molecular Formula: C67H61F6N9O5
• Molecular Weight: 1186.27 g/mol
• Exact Mass: 1185.47
• IUPAC Name: 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCC(C#N)CC5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCC(O)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H30F3N5O2.C33H31F3N4O3/c1-2-24-28(36)7-4-21-14-23(43)15-27(29(21)24)25-5-6-26-31(30(25)37)39-33(40-32(26)41-12-8-20(17-38)9-13-41)44-19-34-10-3-11-42(34)18-22(35)16-34;1-2-23-27(35)9-6-19-13-22(42)14-26(28(19)23)24-7-8-25-30(29(24)36)37-32(38-31(25)39-11-3-5-21(41)17-39)43-18-33-10-4-12-40(33)16-20(34)15-33/h1,4-7,14-15,20,22,43H,3,8-13,16,18-19H2;1,6-9,13-14,20-21,41-42H,3-5,10-12,15-18H2
• InChIKey: JOLADEBZQKDLCT-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 167.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.27
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol?

The IUPAC name of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol (CID 170956529) is 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol.

What is the SMILES notation for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol?

The canonical SMILES for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCC(C#N)CC5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCC(O)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol?

The InChIKey is JOLADEBZQKDLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O2.C33H31F3N4O3/c1-2-24-28(36)7-4-21-14-23(43)15-27(29(21)24)25-5-6-26-31(30(25)37)39-33(40-32(26)41-12-8-20(17-38)9-13-41)44-19-34-10-3-11-42(34)18-22(35)16-34;1-2-23-27(35)9-6-19-13-22(42)14-26(28(19)23)24-7-8-25-30(29(24)36)37-32(38-31(25)39-11-3-5-21(41)17-39)43-18-33-10-4-12-40(33)16-20(34)15-33/h1,4-7,14-15,20,22,43H,3,8-13,16,18-19H2;1,6-9,13-14,20-21,41-42H,3-5,10-12,15-18H2.

What are the key properties of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol?

1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol has a molecular weight of 1186.27 g/mol, XLogP of 11.44, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170956529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).