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

C33H33FN6O2S — CID 171413532

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

1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413532) has the molecular formula C33H33FN6O2S and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413532
• Molecular Formula: C33H33FN6O2S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.24
• IUPAC Name: 1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5ccsc45)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C33H33FN6O2S/c1-3-27(41)40-17-16-38(20-23(40)19-35-2)31-26-10-9-24(25-8-4-7-22-11-18-43-30(22)25)28(34)29(26)36-32(37-31)42-21-33-12-5-14-39(33)15-6-13-33/h3-4,7-11,18,23H,1,5-6,12-17,19-21H2/t23-/m0/s1
• InChIKey: KROMNVWEYOQWAU-QHCPKHFHSA-N
• XLogP: 5.78
• TPSA: 66.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.78
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-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413532) is 1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5ccsc45)ccc23)CCN1C(=O)C=C.

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

The InChIKey is KROMNVWEYOQWAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33FN6O2S/c1-3-27(41)40-17-16-38(20-23(40)19-35-2)31-26-10-9-24(25-8-4-7-22-11-18-43-30(22)25)28(34)29(26)36-32(37-31)42-21-33-12-5-14-39(33)15-6-13-33/h3-4,7-11,18,23H,1,5-6,12-17,19-21H2/t23-/m0/s1.

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

1-[(2R)-4-[7-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 596.73 g/mol, XLogP of 5.78, 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-(1-benzothiophen-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).