4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol

C35H36F3N5O4 — CID 174184463

About 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 174184463) has the molecular formula C35H36F3N5O4 and a molecular weight of 647.70 g/mol. Its IUPAC name is 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 174184463
• Molecular Formula: C35H36F3N5O4
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.27
• IUPAC Name: 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CC6OCCOC6C5)CC4)nc3c2F)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C35H36F3N5O4/c36-26-6-1-19-11-22(44)12-25(29(19)31(26)38)23-4-5-24-32(30(23)37)40-34(41-33(24)43-13-20-2-3-21(14-43)39-20)47-18-35(7-8-35)17-42-15-27-28(16-42)46-10-9-45-27/h1,4-6,11-12,20-21,27-28,39,44H,2-3,7-10,13-18H2
• InChIKey: CODYVUOTTOLEII-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 92.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 174184463) is 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol is Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CC6OCCOC6C5)CC4)nc3c2F)c2c(F)c(F)ccc2c1.

What is the InChIKey of 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is CODYVUOTTOLEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O4/c36-26-6-1-19-11-22(44)12-25(29(19)31(26)38)23-4-5-24-32(30(23)37)40-34(41-33(24)43-13-20-2-3-21(14-43)39-20)47-18-35(7-8-35)17-42-15-27-28(16-42)46-10-9-45-27/h1,4-6,11-12,20-21,27-28,39,44H,2-3,7-10,13-18H2.

What are the key properties of 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol?

4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 647.70 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 174184463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).