N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide

C35H34F2N6O5S — CID 175943143

About N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide

N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide (PubChem CID 175943143) has the molecular formula C35H34F2N6O5S and a molecular weight of 688.76 g/mol. Its IUPAC name is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide
• PubChem CID: 175943143
• Molecular Formula: C35H34F2N6O5S
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.23
• IUPAC Name: N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCS(=O)(=O)C[C@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H34F2N6O5S/c1-3-24-27(36)8-7-21-15-23(44)16-25(29(21)24)31-30(37)32-26(17-38-31)33(42-13-14-49(46,47)19-22(18-42)39-28(45)4-2)41-34(40-32)48-20-35-9-5-11-43(35)12-6-10-35/h1,4,7-8,15-17,22,44H,2,5-6,9-14,18-20H2,(H,39,45)/t22-/m1/s1
• InChIKey: DMVMNSUWPFKGRT-JOCHJYFZSA-N
• XLogP: 3.72
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide?

The IUPAC name of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide (CID 175943143) is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide.

What is the SMILES notation for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide?

The canonical SMILES for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCS(=O)(=O)C[C@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide?

The InChIKey is DMVMNSUWPFKGRT-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H34F2N6O5S/c1-3-24-27(36)8-7-21-15-23(44)16-25(29(21)24)31-30(37)32-26(17-38-31)33(42-13-14-49(46,47)19-22(18-42)39-28(45)4-2)41-34(40-32)48-20-35-9-5-11-43(35)12-6-10-35/h1,4,7-8,15-17,22,44H,2,5-6,9-14,18-20H2,(H,39,45)/t22-/m1/s1.

What are the key properties of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide?

N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide has a molecular weight of 688.76 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide is sourced from PubChem (CID 175943143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).