(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide

C45H46ClF2N9O7 — CID 170157448

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide (PubChem CID 170157448) has the molecular formula C45H46ClF2N9O7 and a molecular weight of 898.37 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide
• PubChem CID: 170157448
• Molecular Formula: C45H46ClF2N9O7
• Molecular Weight: 898.37 g/mol
• Exact Mass: 897.32
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide
• SMILES: O=C(/C=C/CN1CCC(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
• InChI: InChI=1S/C45H46ClF2N9O7/c46-32-18-27(3-4-33(32)47)51-42-31-20-36(39(22-35(31)49-25-50-42)64-28-9-17-63-24-28)52-40(58)2-1-10-54-11-7-26(8-12-54)23-55-13-15-56(16-14-55)38-21-30-29(19-34(38)48)44(61)57(45(30)62)37-5-6-41(59)53-43(37)60/h1-4,18-22,25-26,28,37H,5-17,23-24H2,(H,52,58)(H,49,50,51)(H,53,59,60)/b2-1+
• InChIKey: ODYXTPANEWAZJQ-OWOJBTEDSA-N
• XLogP: 4.90
• TPSA: 178.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.37
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide (CID 170157448) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide is O=C(/C=C/CN1CCC(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide?

The InChIKey is ODYXTPANEWAZJQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C45H46ClF2N9O7/c46-32-18-27(3-4-33(32)47)51-42-31-20-36(39(22-35(31)49-25-50-42)64-28-9-17-63-24-28)52-40(58)2-1-10-54-11-7-26(8-12-54)23-55-13-15-56(16-14-55)38-21-30-29(19-34(38)48)44(61)57(45(30)62)37-5-6-41(59)53-43(37)60/h1-4,18-22,25-26,28,37H,5-17,23-24H2,(H,52,58)(H,49,50,51)(H,53,59,60)/b2-1+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide has a molecular weight of 898.37 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 170157448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).