4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol

C36H35F6N5O3 — CID 174183628

About 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 174183628) has the molecular formula C36H35F6N5O3 and a molecular weight of 699.70 g/mol. Its IUPAC name is 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 174183628
• Molecular Formula: C36H35F6N5O3
• Molecular Weight: 699.70 g/mol
• Exact Mass: 699.26
• IUPAC Name: 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: Oc1cc(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5C[C@H]6COC[C@@H]6C5)CC4)nc3c2F)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C36H35F6N5O3/c37-27-4-1-18-7-23(48)8-24(28(18)30(27)38)29-26(36(40,41)42)9-25-32(31(29)39)44-34(45-33(25)47-12-21-2-3-22(13-47)43-21)50-17-35(5-6-35)16-46-10-19-14-49-15-20(19)11-46/h1,4,7-9,19-22,43,48H,2-3,5-6,10-17H2/t19-,20-,21?,22?/m0/s1
• InChIKey: KUOQLQNIJPNEPH-PHZLKFDYSA-N
• XLogP: 6.27
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 174183628) is 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol is Oc1cc(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5C[C@H]6COC[C@@H]6C5)CC4)nc3c2F)c2c(F)c(F)ccc2c1.

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

The InChIKey is KUOQLQNIJPNEPH-PHZLKFDYSA-N. The full InChI is InChI=1S/C36H35F6N5O3/c37-27-4-1-18-7-23(48)8-24(28(18)30(27)38)29-26(36(40,41)42)9-25-32(31(29)39)44-34(45-33(25)47-12-21-2-3-22(13-47)43-21)50-17-35(5-6-35)16-46-10-19-14-49-15-20(19)11-46/h1,4,7-9,19-22,43,48H,2-3,5-6,10-17H2/t19-,20-,21?,22?/m0/s1.

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

4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 699.70 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 174183628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).