1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C54H55FN10O8 — CID 172510077

About 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510077) has the molecular formula C54H55FN10O8 and a molecular weight of 991.09 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510077
• Molecular Formula: C54H55FN10O8
• Molecular Weight: 991.09 g/mol
• Exact Mass: 990.42
• IUPAC Name: 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2C[C@@H]3C[C@H]2CN3CC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)CC=N3)CC1
• InChI: InChI=1S/C54H55FN10O8/c1-72-46-26-39-42(56-20-15-45(39)73-38-11-9-35(10-12-38)59-53(71)54(18-19-54)52(70)58-34-7-5-33(55)6-8-34)27-44(46)62-22-16-32(17-23-62)28-63-29-37-25-36(63)30-64(37)31-48(67)60-41-4-2-3-40-49(41)51(69)65(24-21-57-40)43-13-14-47(66)61-50(43)68/h2-12,15,20-21,26-27,32,36-37,43H,13-14,16-19,22-25,28-31H2,1H3,(H,58,70)(H,59,71)(H,60,67)(H,61,66,68)/t36-,37-,43?/m0/s1
• InChIKey: RFRVYJPFXOEWGT-WHPHYMHHSA-N
• XLogP: 6.11
• TPSA: 207.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.09
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510077) is 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2C[C@@H]3C[C@H]2CN3CC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)CC=N3)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is RFRVYJPFXOEWGT-WHPHYMHHSA-N. The full InChI is InChI=1S/C54H55FN10O8/c1-72-46-26-39-42(56-20-15-45(39)73-38-11-9-35(10-12-38)59-53(71)54(18-19-54)52(70)58-34-7-5-33(55)6-8-34)27-44(46)62-22-16-32(17-23-62)28-63-29-37-25-36(63)30-64(37)31-48(67)60-41-4-2-3-40-49(41)51(69)65(24-21-57-40)43-13-14-47(66)61-50(43)68/h2-12,15,20-21,26-27,32,36-37,43H,13-14,16-19,22-25,28-31H2,1H3,(H,58,70)(H,59,71)(H,60,67)(H,61,66,68)/t36-,37-,43?/m0/s1.

What are the key properties of 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 991.09 g/mol, XLogP of 6.11, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-5-oxo-3H-1,4-benzodiazepin-6-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).