1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C32H34F2N6O2S — CID 171412280

About 1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412280) has the molecular formula C32H34F2N6O2S and a molecular weight of 604.73 g/mol. Its IUPAC name is 1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412280
• Molecular Formula: C32H34F2N6O2S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: 1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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)nc3cc(-c4ccc(F)c5c4CCCS5)c(F)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C32H34F2N6O2S/c1-4-29(41)40-13-12-39(18-21(40)17-35-2)31-25-15-27(34)24(22-9-10-26(33)30-23(22)8-6-14-43-30)16-28(25)36-32(37-31)42-19-20-7-5-11-38(20)3/h4,9-10,15-16,20-21H,1,5-8,11-14,17-19H2,3H3/t20-,21-/m0/s1
• InChIKey: DDKZVOOKXNBBFM-SFTDATJTSA-N
• XLogP: 5.21
• 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	604.73
LogP ≤ 5	5.21
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-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412280) is 1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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)nc3cc(-c4ccc(F)c5c4CCCS5)c(F)cc23)CCN1C(=O)C=C.

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

The InChIKey is DDKZVOOKXNBBFM-SFTDATJTSA-N. The full InChI is InChI=1S/C32H34F2N6O2S/c1-4-29(41)40-13-12-39(18-21(40)17-35-2)31-25-15-27(34)24(22-9-10-26(33)30-23(22)8-6-14-43-30)16-28(25)36-32(37-31)42-19-20-7-5-11-38(20)3/h4,9-10,15-16,20-21H,1,5-8,11-14,17-19H2,3H3/t20-,21-/m0/s1.

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

1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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 604.73 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-fluoro-7-(8-fluoro-3,4-dihydro-2H-thiochromen-5-yl)-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 171412280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).