1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H35FN6O2 — CID 171413784

About 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413784) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413784
• Molecular Formula: C33H35FN6O2
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C33H35FN6O2/c1-4-29(41)40-14-13-39(18-22(40)17-35-2)32-26-11-10-25(23-8-5-9-24-27-15-20(27)16-28(23)24)30(34)31(26)36-33(37-32)42-19-21-7-6-12-38(21)3/h4-5,8-11,20-22,27H,1,6-7,12-19H2,3H3/t20?,21-,22-,27?/m0/s1
• InChIKey: PJQMRQBARSBZCW-PQYNRNFHSA-N
• XLogP: 4.69
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.69
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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413784) is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ccc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PJQMRQBARSBZCW-PQYNRNFHSA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-4-29(41)40-14-13-39(18-22(40)17-35-2)32-26-11-10-25(23-8-5-9-24-27-15-20(27)16-28(23)24)30(34)31(26)36-33(37-32)42-19-21-7-6-12-38(21)3/h4-5,8-11,20-22,27H,1,6-7,12-19H2,3H3/t20?,21-,22-,27?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).