benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C29H30FN5O5S — CID 165377533

About benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 165377533) has the molecular formula C29H30FN5O5S and a molecular weight of 579.65 g/mol. Its IUPAC name is benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 165377533
• Molecular Formula: C29H30FN5O5S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.20
• IUPAC Name: benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2CF)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30FN5O5S/c1-31-16-22-17-34(12-13-35(22)29(36)40-18-20-8-4-3-5-9-20)27-24-19-39-26(23-11-7-6-10-21(23)15-30)14-25(24)32-28(33-27)41(2,37)38/h3-11,22,26H,12-19H2,2H3/t22-,26?/m0/s1
• InChIKey: CXRMLXCICDCLFO-CHQVSRGASA-N
• XLogP: 3.91
• TPSA: 106.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 165377533) is benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2CF)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is CXRMLXCICDCLFO-CHQVSRGASA-N. The full InChI is InChI=1S/C29H30FN5O5S/c1-31-16-22-17-34(12-13-35(22)29(36)40-18-20-8-4-3-5-9-20)27-24-19-39-26(23-11-7-6-10-21(23)15-30)14-25(24)32-28(33-27)41(2,37)38/h3-11,22,26H,12-19H2,2H3/t22-,26?/m0/s1.

What are the key properties of benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[7-[2-(fluoromethyl)phenyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165377533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).