4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)

C67H68F6N8O8 — CID 170956463

About 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine) (PubChem CID 170956463) has the molecular formula C67H68F6N8O8 and a molecular weight of 1227.32 g/mol. Its IUPAC name is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine).

Molecular Properties

• Compound Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
• PubChem CID: 170956463
• Molecular Formula: C67H68F6N8O8
• Molecular Weight: 1227.32 g/mol
• Exact Mass: 1226.51
• IUPAC Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(C)(O)C5)nc(OC)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(O)C5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H23F2N3O4.C26H21F2N3O4.2C7H12FN/c1-4-17-21(28)8-5-15-11-16(33)12-20(22(15)17)18-6-7-19-24(23(18)29)30-26(35-3)31-25(19)32-9-10-36-14-27(2,34)13-32;1-3-17-21(27)7-4-14-10-15(32)11-20(22(14)17)18-5-6-19-24(23(18)28)29-26(34-2)30-25(19)31-8-9-35-13-16(33)12-31;2*8-6-4-7-2-1-3-9(7)5-6/h1,5-8,11-12,33-34H,9-10,13-14H2,2-3H3;1,4-7,10-11,16,32-33H,8-9,12-13H2,2H3;2*6-7H,1-5H2
• InChIKey: ASGAERPBZFOXQZ-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 182.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.32
LogP ≤ 5	10.02
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-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)?

The IUPAC name of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine) (CID 170956463) is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine).

What is the SMILES notation for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)?

The canonical SMILES for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine) is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(C)(O)C5)nc(OC)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(O)C5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.FC1CC2CCCN2C1.

What is the InChIKey of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)?

The InChIKey is ASGAERPBZFOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4.C26H21F2N3O4.2C7H12FN/c1-4-17-21(28)8-5-15-11-16(33)12-20(22(15)17)18-6-7-19-24(23(18)29)30-26(35-3)31-25(19)32-9-10-36-14-27(2,34)13-32;1-3-17-21(27)7-4-14-10-15(32)11-20(22(14)17)18-5-6-19-24(23(18)28)29-26(34-2)30-25(19)31-8-9-35-13-16(33)12-31;2*8-6-4-7-2-1-3-9(7)5-6/h1,5-8,11-12,33-34H,9-10,13-14H2,2-3H3;1,4-7,10-11,16,32-33H,8-9,12-13H2,2H3;2*6-7H,1-5H2.

What are the key properties of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)?

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine) has a molecular weight of 1227.32 g/mol, XLogP of 10.02, 6 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-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine) is sourced from PubChem (CID 170956463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).