6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C62H64F10N10O6 — CID 155195243

IUPAC6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C6(CCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C6(CCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/2C31H32F5N5O3/c2*1-39-19-37-38-26(39)13-28(17-43-18-28)21-4-2-5-22(12-21)41-15-24-23(27(41)42)10-20(11-25(24)31(34,35)36)14-40-8-7-30(32,33)29(16-40)6-3-9-44-29/h2*2,4-5,10-12,19H,3,6-9,13-18H2,1H3
InChIKeyASLXSSVNCJAJSO-UHFFFAOYSA-N
MW1235.24 g/mol
LogP9.79
Rot. Bonds12

About 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155195243) has the molecular formula C62H64F10N10O6 and a molecular weight of 1235.24 g/mol. Its IUPAC name is 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155195243
Molecular FormulaC62H64F10N10O6
Molecular Weight1235.24 g/mol
Exact Mass1234.49
IUPAC Name6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C6(CCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C6(CCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/2C31H32F5N5O3/c2*1-39-19-37-38-26(39)13-28(17-43-18-28)21-4-2-5-22(12-21)41-15-24-23(27(41)42)10-20(11-25(24)31(34,35)36)14-40-8-7-30(32,33)29(16-40)6-3-9-44-29/h2*2,4-5,10-12,19H,3,6-9,13-18H2,1H3
InChIKeyASLXSSVNCJAJSO-UHFFFAOYSA-N
XLogP9.79
TPSA145.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.24
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155195243) is 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C6(CCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C6(CCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ASLXSSVNCJAJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H32F5N5O3/c2*1-39-19-37-38-26(39)13-28(17-43-18-28)21-4-2-5-22(12-21)41-15-24-23(27(41)42)10-20(11-25(24)31(34,35)36)14-40-8-7-30(32,33)29(16-40)6-3-9-44-29/h2*2,4-5,10-12,19H,3,6-9,13-18H2,1H3.
What are the key properties of 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1235.24 g/mol, XLogP of 9.79, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155195243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).