4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one

C34H32F2N4O4 — CID 166162526

About 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one (PubChem CID 166162526) has the molecular formula C34H32F2N4O4 and a molecular weight of 598.65 g/mol. Its IUPAC name is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one
• PubChem CID: 166162526
• Molecular Formula: C34H32F2N4O4
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.24
• IUPAC Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCOCC5=O)nc(OCC56CCCN5CC(F)C6)nc4c3C)c12
• InChI: InChI=1S/C34H32F2N4O4/c1-3-24-28(36)9-6-21-14-23(41)15-27(30(21)24)25-7-8-26-31(20(25)2)37-33(38-32(26)40-12-5-13-43-18-29(40)42)44-19-34-10-4-11-39(34)17-22(35)16-34/h1,6-9,14-15,22,41H,4-5,10-13,16-19H2,2H3
• InChIKey: OBCBCFYKIKYUDZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.29
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 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one (CID 166162526) is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCOCC5=O)nc(OCC56CCCN5CC(F)C6)nc4c3C)c12.

What is the InChIKey of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

The InChIKey is OBCBCFYKIKYUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O4/c1-3-24-28(36)9-6-21-14-23(41)15-27(30(21)24)25-7-8-26-31(20(25)2)37-33(38-32(26)40-12-5-13-43-18-29(40)42)44-19-34-10-4-11-39(34)17-22(35)16-34/h1,6-9,14-15,22,41H,4-5,10-13,16-19H2,2H3.

What are the key properties of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one has a molecular weight of 598.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one is sourced from PubChem (CID 166162526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).