(3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C24H20F4N6O3 — CID 122186853

IUPAC(3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIInChI=1S/C24H20F4N6O3/c1-13-29-31-22(37-13)16-7-6-14(10-21(16)36-2)18-11-34(32-30-18)20-9-8-15-17(25)4-3-5-19(15)33(23(20)35)12-24(26,27)28/h3-7,10-11,20H,8-9,12H2,1-2H3/t20-/m0/s1
InChIKeyMGGDXQKIOSVHIB-FQEVSTJZSA-N
MW516.46 g/mol
LogP4.53
Rot. Bonds5

About (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 122186853) has the molecular formula C24H20F4N6O3 and a molecular weight of 516.46 g/mol. Its IUPAC name is (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID122186853
Molecular FormulaC24H20F4N6O3
Molecular Weight516.46 g/mol
Exact Mass516.15
IUPAC Name(3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIInChI=1S/C24H20F4N6O3/c1-13-29-31-22(37-13)16-7-6-14(10-21(16)36-2)18-11-34(32-30-18)20-9-8-15-17(25)4-3-5-19(15)33(23(20)35)12-24(26,27)28/h3-7,10-11,20H,8-9,12H2,1-2H3/t20-/m0/s1
InChIKeyMGGDXQKIOSVHIB-FQEVSTJZSA-N
XLogP4.53
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 122186853) is (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1.
What is the InChIKey of (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is MGGDXQKIOSVHIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20F4N6O3/c1-13-29-31-22(37-13)16-7-6-14(10-21(16)36-2)18-11-34(32-30-18)20-9-8-15-17(25)4-3-5-19(15)33(23(20)35)12-24(26,27)28/h3-7,10-11,20H,8-9,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 516.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-3-[4-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 122186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).