4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol

C68H67F5N8O8 — CID 170956465

About 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol

4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 170956465) has the molecular formula C68H67F5N8O8 and a molecular weight of 1219.32 g/mol. Its IUPAC name is 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
• PubChem CID: 170956465
• Molecular Formula: C68H67F5N8O8
• Molecular Weight: 1219.32 g/mol
• Exact Mass: 1218.50
• IUPAC Name: 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(O)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H36F2N4O4.C33H31F3N4O4/c1-3-24-28(36)10-7-21-16-22(42)17-27(30(21)24)25-8-9-26-32(31(25)37)38-34(39-33(26)41-14-15-44-19-23(43)18-41)45-20-35-11-4-6-29(35)40(2)13-5-12-35;1-2-23-27(35)7-4-19-12-21(41)13-26(28(19)23)24-5-6-25-30(29(24)36)37-32(38-31(25)39-10-11-43-17-22(42)16-39)44-18-33-8-3-9-40(33)15-20(34)14-33/h1,7-10,16-17,23,29,42-43H,4-6,11-15,18-20H2,2H3;1,4-7,12-13,20,22,41-42H,3,8-11,14-18H2
• InChIKey: QWEGODYZMYTPBY-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 182.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.32
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

The IUPAC name of 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol (CID 170956465) is 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(O)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

The InChIKey is QWEGODYZMYTPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N4O4.C33H31F3N4O4/c1-3-24-28(36)10-7-21-16-22(42)17-27(30(21)24)25-8-9-26-32(31(25)37)38-34(39-33(26)41-14-15-44-19-23(43)18-41)45-20-35-11-4-6-29(35)40(2)13-5-12-35;1-2-23-27(35)7-4-19-12-21(41)13-26(28(19)23)24-5-6-25-30(29(24)36)37-32(38-31(25)39-10-11-43-17-22(42)16-39)44-18-33-8-3-9-40(33)15-20(34)14-33/h1,7-10,16-17,23,29,42-43H,4-6,11-15,18-20H2,2H3;1,4-7,12-13,20,22,41-42H,3,8-11,14-18H2.

What are the key properties of 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 1219.32 g/mol, XLogP of 9.82, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 170956465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).