1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H36ClFN6O4 — CID 167317961

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167317961) has the molecular formula C34H36ClFN6O4 and a molecular weight of 647.15 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 167317961
• Molecular Formula: C34H36ClFN6O4
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.25
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCOC4)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H36ClFN6O4/c1-22(36)32(43)42-13-12-40(18-24(42)17-37-2)31-26-19-45-29(25-8-3-6-23-7-4-9-27(35)30(23)25)16-28(26)38-33(39-31)46-21-34-10-5-11-41(34)14-15-44-20-34/h3-4,6-9,24,29H,1,5,10-21H2/t24-,29?,34?/m0/s1
• InChIKey: KWFSJNDMVNBWAM-OWQCZTPFSA-N
• XLogP: 4.76
• TPSA: 84.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 167317961) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCOC4)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KWFSJNDMVNBWAM-OWQCZTPFSA-N. The full InChI is InChI=1S/C34H36ClFN6O4/c1-22(36)32(43)42-13-12-40(18-24(42)17-37-2)31-26-19-45-29(25-8-3-6-23-7-4-9-27(35)30(23)25)16-28(26)38-33(39-31)46-21-34-10-5-11-41(34)14-15-44-20-34/h3-4,6-9,24,29H,1,5,10-21H2/t24-,29?,34?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 647.15 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).