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

C34H37FN6O2 — CID 171412931

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

1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412931) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412931
• Molecular Formula: C34H37FN6O2
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.30
• IUPAC Name: 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-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(-c4cccc5c4CCC54CC4)c(F)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C34H37FN6O2/c1-4-31(42)41-16-15-40(20-23(41)19-36-2)32-27-17-29(35)26(24-8-5-9-28-25(24)10-11-34(28)12-13-34)18-30(27)37-33(38-32)43-21-22-7-6-14-39(22)3/h4-5,8-9,17-18,22-23H,1,6-7,10-16,19-21H2,3H3/t22-,23-/m0/s1
• InChIKey: DIMKXQSLHQKBMC-GOTSBHOMSA-N
• XLogP: 5.01
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.01
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 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412931) is 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-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(-c4cccc5c4CCC54CC4)c(F)cc23)CCN1C(=O)C=C.

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

The InChIKey is DIMKXQSLHQKBMC-GOTSBHOMSA-N. The full InChI is InChI=1S/C34H37FN6O2/c1-4-31(42)41-16-15-40(20-23(41)19-36-2)32-27-17-29(35)26(24-8-5-9-28-25(24)10-11-34(28)12-13-34)18-30(27)37-33(38-32)43-21-22-7-6-14-39(22)3/h4-5,8-9,17-18,22-23H,1,6-7,10-16,19-21H2,3H3/t22-,23-/m0/s1.

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

1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 580.71 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[2,3-dihydroindene-1,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).