1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C33H34F2N8O3S — CID 171582297

About 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171582297) has the molecular formula C33H34F2N8O3S and a molecular weight of 660.75 g/mol. Its IUPAC name is 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171582297
• Molecular Formula: C33H34F2N8O3S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.24
• IUPAC Name: 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccc(F)c5sc(N)nc45)c4c(c23)OCCC4)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H34F2N8O3S/c1-18(34)31(44)43-12-11-42(16-20(43)15-37-2)30-26-25(38-33(40-30)46-17-19-6-4-10-41(19)3)14-23(22-7-5-13-45-28(22)26)21-8-9-24(35)29-27(21)39-32(36)47-29/h8-9,14,19-20H,1,4-7,10-13,15-17H2,3H3,(H2,36,39)/t19-,20-/m0/s1
• InChIKey: KKBPDIZMMRADIE-PMACEKPBSA-N
• XLogP: 4.85
• TPSA: 114.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171582297) is 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccc(F)c5sc(N)nc45)c4c(c23)OCCC4)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KKBPDIZMMRADIE-PMACEKPBSA-N. The full InChI is InChI=1S/C33H34F2N8O3S/c1-18(34)31(44)43-12-11-42(16-20(43)15-37-2)30-26-25(38-33(40-30)46-17-19-6-4-10-41(19)3)14-23(22-7-5-13-45-28(22)26)21-8-9-24(35)29-27(21)39-32(36)47-29/h8-9,14,19-20H,1,4-7,10-13,15-17H2,3H3,(H2,36,39)/t19-,20-/m0/s1.

What are the key properties of 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 660.75 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171582297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).