1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C36H40ClFN6O3 — CID 167317553

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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 167317553) has the molecular formula C36H40ClFN6O3 and a molecular weight of 659.21 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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: 167317553
• Molecular Formula: C36H40ClFN6O3
• Molecular Weight: 659.21 g/mol
• Exact Mass: 658.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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(OCC34CCCCN3CCCC4)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C36H40ClFN6O3/c1-24(38)34(45)44-18-17-42(21-26(44)20-39-2)33-28-22-46-31(27-11-7-9-25-10-8-12-29(37)32(25)27)19-30(28)40-35(41-33)47-23-36-13-3-5-15-43(36)16-6-4-14-36/h7-12,26,31H,1,3-6,13-23H2/t26-,31?/m0/s1
• InChIKey: REQFUAUQDKSSDS-PAMMARIWSA-N
• XLogP: 6.30
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.21
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 167317553) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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(OCC34CCCCN3CCCC4)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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 REQFUAUQDKSSDS-PAMMARIWSA-N. The full InChI is InChI=1S/C36H40ClFN6O3/c1-24(38)34(45)44-18-17-42(21-26(44)20-39-2)33-28-22-46-31(27-11-7-9-25-10-8-12-29(37)32(25)27)19-30(28)40-35(41-33)47-23-36-13-3-5-15-43(36)16-6-4-14-36/h7-12,26,31H,1,3-6,13-23H2/t26-,31?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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 659.21 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-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 167317553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).