2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H36F2N6O2 — CID 171413862

About 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413862) has the molecular formula C34H36F2N6O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413862
• Molecular Formula: C34H36F2N6O2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C4(CC5)CC4)c(F)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H36F2N6O2/c1-21(35)32(43)42-15-14-41(19-24(42)18-37-2)31-27-16-28(36)26(25-8-4-6-22-9-10-34(11-12-34)30(22)25)17-29(27)38-33(39-31)44-20-23-7-5-13-40(23)3/h4,6,8,16-17,23-24H,1,5,7,9-15,18-20H2,3H3/t23-,24-/m0/s1
• InChIKey: UFZCUEQVKYVOAR-ZEQRLZLVSA-N
• XLogP: 5.31
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413862) is 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C4(CC5)CC4)c(F)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UFZCUEQVKYVOAR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H36F2N6O2/c1-21(35)32(43)42-15-14-41(19-24(42)18-37-2)31-27-16-28(36)26(25-8-4-6-22-9-10-34(11-12-34)30(22)25)17-29(27)38-33(39-31)44-20-23-7-5-13-40(23)3/h4,6,8,16-17,23-24H,1,5,7,9-15,18-20H2,3H3/t23-,24-/m0/s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 598.70 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).