(Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one

C39H36ClF2N7O2 — CID 176869381

About (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one

(Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one (PubChem CID 176869381) has the molecular formula C39H36ClF2N7O2 and a molecular weight of 708.21 g/mol. Its IUPAC name is (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one
• PubChem CID: 176869381
• Molecular Formula: C39H36ClF2N7O2
• Molecular Weight: 708.21 g/mol
• Exact Mass: 707.26
• IUPAC Name: (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)CCN1C(=O)/C(F)=C/c1cccc(C)n1
• InChI: InChI=1S/C39H36ClF2N7O2/c1-24-8-4-11-26(44-24)20-33(41)38(50)49-19-18-48(22-28(49)21-43-2)37-31-16-15-30(29-13-5-9-25-10-6-14-32(40)34(25)29)35(42)36(31)45-39(46-37)51-23-27-12-7-17-47(27)3/h4-6,8-11,13-16,20,27-28H,7,12,17-19,21-23H2,1,3H3/b33-20-/t27-,28-/m0/s1
• InChIKey: KSFFCKUJUVCIDX-ZKZOTEMXSA-N
• XLogP: 7.37
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.21
LogP ≤ 5	7.37
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 (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one (CID 176869381) is (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)CCN1C(=O)/C(F)=C/c1cccc(C)n1.

What is the InChIKey of (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one?

The InChIKey is KSFFCKUJUVCIDX-ZKZOTEMXSA-N. The full InChI is InChI=1S/C39H36ClF2N7O2/c1-24-8-4-11-26(44-24)20-33(41)38(50)49-19-18-48(22-28(49)21-43-2)37-31-16-15-30(29-13-5-9-25-10-6-14-32(40)34(25)29)35(42)36(31)45-39(46-37)51-23-27-12-7-17-47(27)3/h4-6,8-11,13-16,20,27-28H,7,12,17-19,21-23H2,1,3H3/b33-20-/t27-,28-/m0/s1.

What are the key properties of (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one?

(Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one has a molecular weight of 708.21 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 176869381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).