6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H30F5N5O2 — CID 166628802

IUPAC6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5[C@H]6CC[C@H]5CC(F)C6)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H30F5N5O2/c1-38-16-36-37-27(38)26(32)29(14-42-15-29)18-3-2-4-20(9-18)40-13-24-23(28(40)41)7-17(8-25(24)30(33,34)35)12-39-21-5-6-22(39)11-19(31)10-21/h2-4,7-9,16,19,21-22,26H,5-6,10-15H2,1H3/t21-,22-,26-/m0/s1
InChIKeyMZBOMVIGQJTGCP-MCEYFSPLSA-N
MW587.59 g/mol
LogP5.44
Rot. Bonds6

About 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 166628802) has the molecular formula C30H30F5N5O2 and a molecular weight of 587.59 g/mol. Its IUPAC name is 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID166628802
Molecular FormulaC30H30F5N5O2
Molecular Weight587.59 g/mol
Exact Mass587.23
IUPAC Name6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5[C@H]6CC[C@H]5CC(F)C6)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H30F5N5O2/c1-38-16-36-37-27(38)26(32)29(14-42-15-29)18-3-2-4-20(9-18)40-13-24-23(28(40)41)7-17(8-25(24)30(33,34)35)12-39-21-5-6-22(39)11-19(31)10-21/h2-4,7-9,16,19,21-22,26H,5-6,10-15H2,1H3/t21-,22-,26-/m0/s1
InChIKeyMZBOMVIGQJTGCP-MCEYFSPLSA-N
XLogP5.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(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-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 166628802) is 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(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-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5[C@H]6CC[C@H]5CC(F)C6)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MZBOMVIGQJTGCP-MCEYFSPLSA-N. The full InChI is InChI=1S/C30H30F5N5O2/c1-38-16-36-37-27(38)26(32)29(14-42-15-29)18-3-2-4-20(9-18)40-13-24-23(28(40)41)7-17(8-25(24)30(33,34)35)12-39-21-5-6-22(39)11-19(31)10-21/h2-4,7-9,16,19,21-22,26H,5-6,10-15H2,1H3/t21-,22-,26-/m0/s1.
What are the key properties of 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 587.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,5S)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 166628802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).