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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one

C32H28F3N5O3S — CID 166140046

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one (PubChem CID 166140046) has the molecular formula C32H28F3N5O3S and a molecular weight of 619.67 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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one.

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one
• PubChem CID: 166140046
• Molecular Formula: C32H28F3N5O3S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.19
• 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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCSCC5=O)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H28F3N5O3S/c1-2-21-24(34)6-5-18-11-20(41)12-22(26(18)21)28-27(35)29-23(14-36-28)30(40-9-4-10-44-16-25(40)42)38-31(37-29)43-17-32-7-3-8-39(32)15-19(33)13-32/h1,5-6,11-12,14,19,41H,3-4,7-10,13,15-17H2
• InChIKey: PXIKWSNNIHFLGD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one?

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one (CID 166140046) 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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one.

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one?

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCSCC5=O)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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one?

The InChIKey is PXIKWSNNIHFLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3S/c1-2-21-24(34)6-5-18-11-20(41)12-22(26(18)21)28-27(35)29-23(14-36-28)30(40-9-4-10-44-16-25(40)42)38-31(37-29)43-17-32-7-3-8-39(32)15-19(33)13-32/h1,5-6,11-12,14,19,41H,3-4,7-10,13,15-17H2.

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one?

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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one has a molecular weight of 619.67 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyrido[4,3-d]pyrimidin-4-yl]-1,4-thiazepan-3-one is sourced from PubChem (CID 166140046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).