4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C38H40F2N6O2 — CID 174184654

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174184654) has the molecular formula C38H40F2N6O2 and a molecular weight of 650.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174184654
• Molecular Formula: C38H40F2N6O2
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.32
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CN(C)CC7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H40F2N6O2/c1-3-22-5-4-6-23-11-28(47)12-29(32(22)23)33-31(39)13-30-35(34(33)40)42-37(43-36(30)46-18-26-7-8-27(19-46)41-26)48-21-38(9-10-38)20-45-16-24-14-44(2)15-25(24)17-45/h1,4-6,11-13,24-27,41,47H,7-10,14-21H2,2H3
• InChIKey: OLWQHFXMYZQZPJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174184654) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CN(C)CC7C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is OLWQHFXMYZQZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O2/c1-3-22-5-4-6-23-11-28(47)12-29(32(22)23)33-31(39)13-30-35(34(33)40)42-37(43-36(30)46-18-26-7-8-27(19-46)41-26)48-21-38(9-10-38)20-45-16-24-14-44(2)15-25(24)17-45/h1,4-6,11-13,24-27,41,47H,7-10,14-21H2,2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 650.77 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174184654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).