1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dioxo-1,4-benzodiazepin-7-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

C54H53FN10O9 — CID 172509948

About 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dioxo-1,4-benzodiazepin-7-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)-3,5-dioxo-1,4-benzodiazepin-7-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 172509948) has the molecular formula C54H53FN10O9 and a molecular weight of 1005.08 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dioxo-1,4-benzodiazepin-7-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)-3,5-dioxo-1,4-benzodiazepin-7-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: 172509948
• Molecular Formula: C54H53FN10O9
• Molecular Weight: 1005.08 g/mol
• Exact Mass: 1004.40
• IUPAC Name: 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dioxo-1,4-benzodiazepin-7-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)Nc2ccc3ncc(=O)n(C4CCC(=O)NC4=O)c(=O)c3c2)CC1
• InChI: InChI=1S/C54H53FN10O9/c1-73-46-24-39-42(56-19-14-45(39)74-38-9-6-34(7-10-38)60-53(72)54(17-18-54)52(71)59-33-4-2-32(55)3-5-33)25-44(46)62-20-15-31(16-21-62)27-63-28-37-23-36(63)29-64(37)30-48(67)58-35-8-11-41-40(22-35)51(70)65(49(68)26-57-41)43-12-13-47(66)61-50(43)69/h2-11,14,19,22,24-26,31,36-37,43H,12-13,15-18,20-21,23,27-30H2,1H3,(H,58,67)(H,59,71)(H,60,72)(H,61,66,69)/t36-,37-,43?/m0/s1
• InChIKey: XVRXLWRGYOIYAJ-WHPHYMHHSA-N
• XLogP: 5.19
• TPSA: 226.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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)-3,5-dioxo-1,4-benzodiazepin-7-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)-3,5-dioxo-1,4-benzodiazepin-7-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 172509948) is 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dioxo-1,4-benzodiazepin-7-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)-3,5-dioxo-1,4-benzodiazepin-7-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)-3,5-dioxo-1,4-benzodiazepin-7-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)Nc2ccc3ncc(=O)n(C4CCC(=O)NC4=O)c(=O)c3c2)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[(1S,4S)-5-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dioxo-1,4-benzodiazepin-7-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 XVRXLWRGYOIYAJ-WHPHYMHHSA-N. The full InChI is InChI=1S/C54H53FN10O9/c1-73-46-24-39-42(56-19-14-45(39)74-38-9-6-34(7-10-38)60-53(72)54(17-18-54)52(71)59-33-4-2-32(55)3-5-33)25-44(46)62-20-15-31(16-21-62)27-63-28-37-23-36(63)29-64(37)30-48(67)58-35-8-11-41-40(22-35)51(70)65(49(68)26-57-41)43-12-13-47(66)61-50(43)69/h2-11,14,19,22,24-26,31,36-37,43H,12-13,15-18,20-21,23,27-30H2,1H3,(H,58,67)(H,59,71)(H,60,72)(H,61,66,69)/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)-3,5-dioxo-1,4-benzodiazepin-7-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)-3,5-dioxo-1,4-benzodiazepin-7-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 1005.08 g/mol, XLogP of 5.19, 14 rotatable bonds, 4 hydrogen bond donors, and 15 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)-3,5-dioxo-1,4-benzodiazepin-7-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 172509948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).