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

C30H31F4N5O2 — CID 139349774

IUPAC6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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(CN5C6CCCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H31F4N5O2/c1-37-17-35-36-27(37)26(31)29(15-41-16-29)19-4-2-7-22(12-19)39-14-24-23(28(39)40)10-18(11-25(24)30(32,33)34)13-38-20-5-3-6-21(38)9-8-20/h2,4,7,10-12,17,20-21,26H,3,5-6,8-9,13-16H2,1H3/t20?,21?,26-/m0/s1
InChIKeyQNUKWMQCHXCWAS-NSOLWDIASA-N
MW569.60 g/mol
LogP5.49
Rot. Bonds6

About 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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 139349774) has the molecular formula C30H31F4N5O2 and a molecular weight of 569.60 g/mol. Its IUPAC name is 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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 CID139349774
Molecular FormulaC30H31F4N5O2
Molecular Weight569.60 g/mol
Exact Mass569.24
IUPAC Name6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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(CN5C6CCCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H31F4N5O2/c1-37-17-35-36-27(37)26(31)29(15-41-16-29)19-4-2-7-22(12-19)39-14-24-23(28(39)40)10-18(11-25(24)30(32,33)34)13-38-20-5-3-6-21(38)9-8-20/h2,4,7,10-12,17,20-21,26H,3,5-6,8-9,13-16H2,1H3/t20?,21?,26-/m0/s1
InChIKeyQNUKWMQCHXCWAS-NSOLWDIASA-N
XLogP5.49
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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 139349774) is 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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(CN5C6CCCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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 QNUKWMQCHXCWAS-NSOLWDIASA-N. The full InChI is InChI=1S/C30H31F4N5O2/c1-37-17-35-36-27(37)26(31)29(15-41-16-29)19-4-2-7-22(12-19)39-14-24-23(28(39)40)10-18(11-25(24)30(32,33)34)13-38-20-5-3-6-21(38)9-8-20/h2,4,7,10-12,17,20-21,26H,3,5-6,8-9,13-16H2,1H3/t20?,21?,26-/m0/s1.
What are the key properties of 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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 569.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-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 139349774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).