5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H31F3N6O3 — CID 176594037

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176594037) has the molecular formula C34H31F3N6O3 and a molecular weight of 628.66 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176594037
• Molecular Formula: C34H31F3N6O3
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: [C-]#[N+]C[C@H]1COCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)C1
• InChI: InChI=1S/C34H31F3N6O3/c1-3-24-27(36)6-5-21-11-23(44)12-25(28(21)24)30-29(37)31-26(15-39-30)32(42-9-10-45-18-20(16-42)14-38-2)41-33(40-31)46-19-34-7-4-8-43(34)17-22(35)13-34/h1,5-6,11-12,15,20,22,44H,4,7-10,13-14,16-19H2/t20-,22-,34?/m1/s1
• InChIKey: AOGQEGNWPCKFOG-CHVXPTDISA-N
• XLogP: 5.14
• TPSA: 88.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176594037) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is [C-]#[N+]C[C@H]1COCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)C1.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is AOGQEGNWPCKFOG-CHVXPTDISA-N. The full InChI is InChI=1S/C34H31F3N6O3/c1-3-24-27(36)6-5-21-11-23(44)12-25(28(21)24)30-29(37)31-26(15-39-30)32(42-9-10-45-18-20(16-42)14-38-2)41-33(40-31)46-19-34-7-4-8-43(34)17-22(35)13-34/h1,5-6,11-12,15,20,22,44H,4,7-10,13-14,16-19H2/t20-,22-,34?/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 628.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6S)-6-(isocyanomethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176594037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).