6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H33F3N6O3 — CID 139360558

IUPAC6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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(CN5CC[C@@H]6NCCO[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H33F3N6O3/c1-37-18-35-36-27(37)12-29(16-41-17-29)20-3-2-4-21(11-20)39-14-23-22(28(39)40)9-19(10-24(23)30(31,32)33)13-38-7-5-25-26(15-38)42-8-6-34-25/h2-4,9-11,18,25-26,34H,5-8,12-17H2,1H3/t25-,26+/m0/s1
InChIKeyOXLJYPWFGJOCNS-IZZNHLLZSA-N
MW582.63 g/mol
LogP3.07
Rot. Bonds6

About 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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 139360558) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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 CID139360558
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC Name6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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(CN5CC[C@@H]6NCCO[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H33F3N6O3/c1-37-18-35-36-27(37)12-29(16-41-17-29)20-3-2-4-21(11-20)39-14-23-22(28(39)40)9-19(10-24(23)30(31,32)33)13-38-7-5-25-26(15-38)42-8-6-34-25/h2-4,9-11,18,25-26,34H,5-8,12-17H2,1H3/t25-,26+/m0/s1
InChIKeyOXLJYPWFGJOCNS-IZZNHLLZSA-N
XLogP3.07
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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 139360558) is 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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(CN5CC[C@@H]6NCCO[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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 OXLJYPWFGJOCNS-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-37-18-35-36-27(37)12-29(16-41-17-29)20-3-2-4-21(11-20)39-14-23-22(28(39)40)9-19(10-24(23)30(31,32)33)13-38-7-5-25-26(15-38)42-8-6-34-25/h2-4,9-11,18,25-26,34H,5-8,12-17H2,1H3/t25-,26+/m0/s1.
What are the key properties of 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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 582.63 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4aR,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-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 139360558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).