4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione

C50H56F2N8O7 — CID 155773692

About 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione

4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione (PubChem CID 155773692) has the molecular formula C50H56F2N8O7 and a molecular weight of 919.04 g/mol. Its IUPAC name is 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione
• PubChem CID: 155773692
• Molecular Formula: C50H56F2N8O7
• Molecular Weight: 919.04 g/mol
• Exact Mass: 918.42
• IUPAC Name: 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione
• SMILES: CC(O)(C#CCOc1cccc2c1C(=O)N(C13CCC(C1)C(=O)NC3=O)C2=O)CCCN1CCC(/N=C/C(=C\N)C2CNc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3N2)CC1
• InChI: InChI=1S/C50H56F2N8O7/c1-49(65,14-5-21-67-42-9-3-7-36-43(42)47(63)60(46(36)62)50-15-10-31(26-50)45(61)57-48(50)64)13-4-16-58-17-11-34(12-18-58)54-28-33(27-53)41-29-55-40-8-2-6-35(44(40)56-41)32-24-38(51)37(39(52)25-32)30-59-19-22-66-23-20-59/h2-3,6-9,24-25,27-28,31,34,41,55-56,65H,4,10-13,15-23,26,29-30,53H2,1H3,(H,57,61,64)/b33-27+,54-28+
• InChIKey: BZDYYKVMGBBBTJ-DAEDWNKBSA-N
• XLogP: 4.45
• TPSA: 191.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.04
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

The IUPAC name of 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione (CID 155773692) is 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione is CC(O)(C#CCOc1cccc2c1C(=O)N(C13CCC(C1)C(=O)NC3=O)C2=O)CCCN1CCC(/N=C/C(=C\N)C2CNc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3N2)CC1.

What is the InChIKey of 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

The InChIKey is BZDYYKVMGBBBTJ-DAEDWNKBSA-N. The full InChI is InChI=1S/C50H56F2N8O7/c1-49(65,14-5-21-67-42-9-3-7-36-43(42)47(63)60(46(36)62)50-15-10-31(26-50)45(61)57-48(50)64)13-4-16-58-17-11-34(12-18-58)54-28-33(27-53)41-29-55-40-8-2-6-35(44(40)56-41)32-24-38(51)37(39(52)25-32)30-59-19-22-66-23-20-59/h2-3,6-9,24-25,27-28,31,34,41,55-56,65H,4,10-13,15-23,26,29-30,53H2,1H3,(H,57,61,64)/b33-27+,54-28+.

What are the key properties of 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione has a molecular weight of 919.04 g/mol, XLogP of 4.45, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[[(Z)-3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 155773692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).