(E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

C42H45F3N8O3 — CID 177120538

About (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

(E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (PubChem CID 177120538) has the molecular formula C42H45F3N8O3 and a molecular weight of 766.87 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• PubChem CID: 177120538
• Molecular Formula: C42H45F3N8O3
• Molecular Weight: 766.87 g/mol
• Exact Mass: 766.36
• IUPAC Name: (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(C)c45)ncc23)CCN1C(=O)/C=C/CN1[C@@H]2CC[C@H]1COC2
• InChI: InChI=1S/C42H45F3N8O3/c1-26-34(44)12-9-27-6-3-7-32(36(26)27)38-37(45)39-33(20-47-38)40(49-41(48-39)56-25-42-13-5-14-51(42)21-28(43)18-42)50-16-17-53(31(22-50)19-46-2)35(54)8-4-15-52-29-10-11-30(52)24-55-23-29/h3-4,6-9,12,20,28-31H,5,10-11,13-19,21-25H2,1H3/b8-4+/t28-,29-,30+,31+,42+/m1/s1
• InChIKey: BVYCICHKNFZOKO-CZAVLGILSA-N
• XLogP: 5.74
• TPSA: 91.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.87
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (CID 177120538) is (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(C)c45)ncc23)CCN1C(=O)/C=C/CN1[C@@H]2CC[C@H]1COC2.

What is the InChIKey of (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The InChIKey is BVYCICHKNFZOKO-CZAVLGILSA-N. The full InChI is InChI=1S/C42H45F3N8O3/c1-26-34(44)12-9-27-6-3-7-32(36(26)27)38-37(45)39-33(20-47-38)40(49-41(48-39)56-25-42-13-5-14-51(42)21-28(43)18-42)50-16-17-53(31(22-50)19-46-2)35(54)8-4-15-52-29-10-11-30(52)24-55-23-29/h3-4,6-9,12,20,28-31H,5,10-11,13-19,21-25H2,1H3/b8-4+/t28-,29-,30+,31+,42+/m1/s1.

What are the key properties of (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

(E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one has a molecular weight of 766.87 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is sourced from PubChem (CID 177120538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).