2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione

C39H37F5N6O4 — CID 175636796

About 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione

2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione (PubChem CID 175636796) has the molecular formula C39H37F5N6O4 and a molecular weight of 748.75 g/mol. Its IUPAC name is 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione
• PubChem CID: 175636796
• Molecular Formula: C39H37F5N6O4
• Molecular Weight: 748.75 g/mol
• Exact Mass: 748.28
• IUPAC Name: 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione
• SMILES: Cc1cc(N2C(=O)c3ccccc3C2=O)nc(-c2c(F)cc3c(N4CC5CCC(C5)C4)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C39H37F5N6O4/c1-21-14-28(50-35(51)24-4-2-3-5-25(24)36(50)52)45-33(30(21)39(42,43)44)29-27(40)16-26-32(31(29)41)46-37(47-34(26)49-17-22-6-7-23(15-22)18-49)54-20-38(8-9-38)19-48-10-12-53-13-11-48/h2-5,14,16,22-23H,6-13,15,17-20H2,1H3
• InChIKey: HKFJTQBRLJSPQG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 100.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.75
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione?

The IUPAC name of 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione (CID 175636796) is 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione is Cc1cc(N2C(=O)c3ccccc3C2=O)nc(-c2c(F)cc3c(N4CC5CCC(C5)C4)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione?

The InChIKey is HKFJTQBRLJSPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F5N6O4/c1-21-14-28(50-35(51)24-4-2-3-5-25(24)36(50)52)45-33(30(21)39(42,43)44)29-27(40)16-26-32(31(29)41)46-37(47-34(26)49-17-22-6-7-23(15-22)18-49)54-20-38(8-9-38)19-48-10-12-53-13-11-48/h2-5,14,16,22-23H,6-13,15,17-20H2,1H3.

What are the key properties of 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione?

2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 748.75 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 175636796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).