1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C52H57FN8O7 — CID 172510011

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172510011) has the molecular formula C52H57FN8O7 and a molecular weight of 925.08 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510011
• Molecular Formula: C52H57FN8O7
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.43
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(CCOc3cccc4c3CN([C@H]3CCCNC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C52H57FN8O7/c1-66-47-30-40-42(54-21-15-46(40)68-38-13-11-37(12-14-38)57-51(65)52(18-19-52)50(64)56-36-9-7-35(53)8-10-36)31-44(47)60-22-16-34(17-23-60)32-59-26-24-58(25-27-59)28-29-67-45-6-2-4-39-41(45)33-61(49(39)63)43-5-3-20-55-48(43)62/h2,4,6-15,21,30-31,34,43H,3,5,16-20,22-29,32-33H2,1H3,(H,55,62)(H,56,64)(H,57,65)/t43-/m0/s1
• InChIKey: KWLGAXDCAKGBHR-QLKFWGTOSA-N
• XLogP: 6.68
• TPSA: 157.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172510011) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(CCOc3cccc4c3CN([C@H]3CCCNC3=O)C4=O)CC2)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is KWLGAXDCAKGBHR-QLKFWGTOSA-N. The full InChI is InChI=1S/C52H57FN8O7/c1-66-47-30-40-42(54-21-15-46(40)68-38-13-11-37(12-14-38)57-51(65)52(18-19-52)50(64)56-36-9-7-35(53)8-10-36)31-44(47)60-22-16-34(17-23-60)32-59-26-24-58(25-27-59)28-29-67-45-6-2-4-39-41(45)33-61(49(39)63)43-5-3-20-55-48(43)62/h2,4,6-15,21,30-31,34,43H,3,5,16-20,22-29,32-33H2,1H3,(H,55,62)(H,56,64)(H,57,65)/t43-/m0/s1.

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 925.08 g/mol, XLogP of 6.68, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[[1-oxo-2-[(3S)-2-oxopiperidin-3-yl]-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).