2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H43FN6O3 — CID 164735348

About 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 164735348) has the molecular formula C35H43FN6O3 and a molecular weight of 614.77 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164735348
• Molecular Formula: C35H43FN6O3
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.34
• IUPAC Name: 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2[C@H](C)O[C@H](c2cccc4c2CCCC4)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H43FN6O3/c1-23(36)33(43)42-18-17-40(21-26(42)20-37-3)32-31-24(2)45-30(28-12-6-10-25-9-4-5-11-27(25)28)19-29(31)38-34(39-32)44-22-35-13-7-15-41(35)16-8-14-35/h6,10,12,24,26,30H,1,4-5,7-9,11,13-22H2,2H3/t24-,26-,30-/m0/s1
• InChIKey: KUCABWABLWVHTI-QECWJDIYSA-N
• XLogP: 5.16
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	5.16
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 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 164735348) is 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2[C@H](C)O[C@H](c2cccc4c2CCCC4)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KUCABWABLWVHTI-QECWJDIYSA-N. The full InChI is InChI=1S/C35H43FN6O3/c1-23(36)33(43)42-18-17-40(21-26(42)20-37-3)32-31-24(2)45-30(28-12-6-10-25-9-4-5-11-27(25)28)19-29(31)38-34(39-32)44-22-35-13-7-15-41(35)16-8-14-35/h6,10,12,24,26,30H,1,4-5,7-9,11,13-22H2,2H3/t24-,26-,30-/m0/s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 614.77 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164735348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).