1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H31ClF2N6O3 — CID 171413322

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413322) has the molecular formula C33H31ClF2N6O3 and a molecular weight of 633.10 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413322
• Molecular Formula: C33H31ClF2N6O3
• Molecular Weight: 633.10 g/mol
• Exact Mass: 632.21
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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(-c4cccc5ccc(F)c(Cl)c45)c(O)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C33H31ClF2N6O3/c1-4-26(44)42-14-13-41(17-21(42)16-37-2)32-23-15-25(43)28(22-9-5-7-19-10-11-24(35)29(34)27(19)22)30(36)31(23)38-33(39-32)45-18-20-8-6-12-40(20)3/h4-5,7,9-11,15,20-21,43H,1,6,8,12-14,16-18H2,3H3/t20-,21-/m0/s1
• InChIKey: KQCIUPXXBBIZOI-SFTDATJTSA-N
• XLogP: 5.68
• TPSA: 86.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.10
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
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-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413322) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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(-c4cccc5ccc(F)c(Cl)c45)c(O)cc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KQCIUPXXBBIZOI-SFTDATJTSA-N. The full InChI is InChI=1S/C33H31ClF2N6O3/c1-4-26(44)42-14-13-41(17-21(42)16-37-2)32-23-15-25(43)28(22-9-5-7-19-10-11-24(35)29(34)27(19)22)30(36)31(23)38-33(39-32)45-18-20-8-6-12-40(20)3/h4-5,7,9-11,15,20-21,43H,1,6,8,12-14,16-18H2,3H3/t20-,21-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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 633.10 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-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 171413322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).