6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H30F3N5O2 — CID 139361110

IUPAC6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC2CC2C1
InChIInChI=1S/C29H30F3N5O2/c1-17(36-11-19-6-20(19)12-36)18-7-23-24(25(8-18)29(30,31)32)13-37(27(23)38)22-5-3-4-21(9-22)28(14-39-15-28)10-26-34-33-16-35(26)2/h3-5,7-9,16-17,19-20H,6,10-15H2,1-2H3/t17-,19?,20?/m1/s1
InChIKeyLJNJOUNBRKXHOI-QHGAOEGBSA-N
MW537.59 g/mol
LogP4.52
Rot. Bonds6

About 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139361110) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139361110
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Name6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC2CC2C1
InChIInChI=1S/C29H30F3N5O2/c1-17(36-11-19-6-20(19)12-36)18-7-23-24(25(8-18)29(30,31)32)13-37(27(23)38)22-5-3-4-21(9-22)28(14-39-15-28)10-26-34-33-16-35(26)2/h3-5,7-9,16-17,19-20H,6,10-15H2,1-2H3/t17-,19?,20?/m1/s1
InChIKeyLJNJOUNBRKXHOI-QHGAOEGBSA-N
XLogP4.52
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139361110) is 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC2CC2C1.
What is the InChIKey of 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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 LJNJOUNBRKXHOI-QHGAOEGBSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-17(36-11-19-6-20(19)12-36)18-7-23-24(25(8-18)29(30,31)32)13-37(27(23)38)22-5-3-4-21(9-22)28(14-39-15-28)10-26-34-33-16-35(26)2/h3-5,7-9,16-17,19-20H,6,10-15H2,1-2H3/t17-,19?,20?/m1/s1.
What are the key properties of 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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 537.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-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 139361110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).