N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide

C45H50F3N7O7 — CID 172872869

About N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide

N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide (PubChem CID 172872869) has the molecular formula C45H50F3N7O7 and a molecular weight of 857.93 g/mol. Its IUPAC name is N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide.

Molecular Properties

• Compound Name: N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide
• PubChem CID: 172872869
• Molecular Formula: C45H50F3N7O7
• Molecular Weight: 857.93 g/mol
• Exact Mass: 857.37
• IUPAC Name: N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide
• SMILES: COc1cc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1OCC1(CN(C)C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C45H50F3N7O7/c1-25(27-11-9-13-29(39(27)46)40(47)48)50-41-30-21-35(34(61-4)22-32(30)51-26(2)52-41)62-24-45(18-19-45)23-54(3)37(57)15-7-5-6-8-20-49-31-14-10-12-28-38(31)44(60)55(43(28)59)33-16-17-36(56)53-42(33)58/h9-14,21-22,25,33,40,49H,5-8,15-20,23-24H2,1-4H3,(H,50,51,52)(H,53,56,58)
• InChIKey: AXNIHWLGUQGCDA-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.93
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide?

The IUPAC name of N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide (CID 172872869) is N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide.

What is the SMILES notation for N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide?

The canonical SMILES for N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide is COc1cc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1OCC1(CN(C)C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide?

The InChIKey is AXNIHWLGUQGCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N7O7/c1-25(27-11-9-13-29(39(27)46)40(47)48)50-41-30-21-35(34(61-4)22-32(30)51-26(2)52-41)62-24-45(18-19-45)23-54(3)37(57)15-7-5-6-8-20-49-31-14-10-12-28-38(31)44(60)55(43(28)59)33-16-17-36(56)53-42(33)58/h9-14,21-22,25,33,40,49H,5-8,15-20,23-24H2,1-4H3,(H,50,51,52)(H,53,56,58).

What are the key properties of N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide?

N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide has a molecular weight of 857.93 g/mol, XLogP of 7.28, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-methylheptanamide is sourced from PubChem (CID 172872869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).