N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C46H52ClFN10O7 — CID 155777955

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155777955) has the molecular formula C46H52ClFN10O7 and a molecular weight of 911.44 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155777955
• Molecular Formula: C46H52ClFN10O7
• Molecular Weight: 911.44 g/mol
• Exact Mass: 910.37
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)COCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C46H52ClFN10O7/c1-2-41(59)53-38-24-32-37(50-28-51-44(32)52-29-7-8-35(48)34(47)23-29)25-40(38)65-21-4-14-55-15-11-30(12-16-55)56-17-19-57(20-18-56)43(61)27-64-22-13-49-36-6-3-5-31-33(36)26-58(46(31)63)39-9-10-42(60)54-45(39)62/h2-3,5-8,23-25,28,30,39,49H,1,4,9-22,26-27H2,(H,53,59)(H,50,51,52)(H,54,60,62)
• InChIKey: VTFAPDAVZPIPQK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.44
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155777955) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)COCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is VTFAPDAVZPIPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClFN10O7/c1-2-41(59)53-38-24-32-37(50-28-51-44(32)52-29-7-8-35(48)34(47)23-29)25-40(38)65-21-4-14-55-15-11-30(12-16-55)56-17-19-57(20-18-56)43(61)27-64-22-13-49-36-6-3-5-31-33(36)26-58(46(31)63)39-9-10-42(60)54-45(39)62/h2-3,5-8,23-25,28,30,39,49H,1,4,9-22,26-27H2,(H,53,59)(H,50,51,52)(H,54,60,62).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 911.44 g/mol, XLogP of 4.56, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155777955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).