1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C32H31F2N7O2S — CID 171413399

About 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413399) has the molecular formula C32H31F2N7O2S and a molecular weight of 615.71 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413399
• Molecular Formula: C32H31F2N7O2S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.22
• IUPAC Name: 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5scnc45)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C32H31F2N7O2S/c1-3-26(42)41-13-12-39(17-21(41)15-35-2)30-24-9-8-22(23-6-4-7-25-28(23)36-19-44-25)27(34)29(24)37-31(38-30)43-18-32-10-5-11-40(32)16-20(33)14-32/h3-4,6-9,19-21H,1,5,10-18H2/t20-,21+,32?/m1/s1
• InChIKey: ACRFVEAHGIUGQD-IJONOHDLSA-N
• XLogP: 5.12
• TPSA: 79.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.12
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-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413399) is 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5scnc45)ccc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ACRFVEAHGIUGQD-IJONOHDLSA-N. The full InChI is InChI=1S/C32H31F2N7O2S/c1-3-26(42)41-13-12-39(17-21(41)15-35-2)30-24-9-8-22(23-6-4-7-25-28(23)36-19-44-25)27(34)29(24)37-31(38-30)43-18-32-10-5-11-40(32)16-20(33)14-32/h3-4,6-9,19-21H,1,5,10-18H2/t20-,21+,32?/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 615.71 g/mol, XLogP of 5.12, 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-(1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).