(3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H25F3N6O3 — CID 149429142

IUPAC(3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESC[C@@H]1CN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CCO1
InChIInChI=1S/C29H25F3N6O3/c1-17-16-38(11-12-40-17)22-14-20(29(30,31)32)15-33-25(22)27-36-37-28(41-27)35-26-23(39)13-19-9-5-6-10-21(19)24(34-26)18-7-3-2-4-8-18/h2-10,14-15,17,26H,11-13,16H2,1H3,(H,35,37)/t17-,26-/m1/s1
InChIKeyYURZOOWVGSFLBZ-WGDIFIGCSA-N
MW562.55 g/mol
LogP4.78
Rot. Bonds5

About (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 149429142) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID149429142
Molecular FormulaC29H25F3N6O3
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Name(3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESC[C@@H]1CN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CCO1
InChIInChI=1S/C29H25F3N6O3/c1-17-16-38(11-12-40-17)22-14-20(29(30,31)32)15-33-25(22)27-36-37-28(41-27)35-26-23(39)13-19-9-5-6-10-21(19)24(34-26)18-7-3-2-4-8-18/h2-10,14-15,17,26H,11-13,16H2,1H3,(H,35,37)/t17-,26-/m1/s1
InChIKeyYURZOOWVGSFLBZ-WGDIFIGCSA-N
XLogP4.78
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

Zelicapavir
CID 134461434
5-[5-Amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 54672750
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[3-(trifluoromethyl)piperazin-1-yl]methanone
CID 59471711
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 59471901
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone
CID 59472164
4-[5-amino-6-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59472304
US11390631, Example 139
CID 134461084
US11390631, Example 138
CID 134461197
US11390631, Example 303
CID 134461234
US11390631, Example 250
CID 134461265
US11390631, Example 359
CID 134461298
US11390631, Example 251
CID 134461353

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 149429142) is (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is C[C@@H]1CN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CCO1.
What is the InChIKey of (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is YURZOOWVGSFLBZ-WGDIFIGCSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-17-16-38(11-12-40-17)22-14-20(29(30,31)32)15-33-25(22)27-36-37-28(41-27)35-26-23(39)13-19-9-5-6-10-21(19)24(34-26)18-7-3-2-4-8-18/h2-10,14-15,17,26H,11-13,16H2,1H3,(H,35,37)/t17-,26-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 562.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 149429142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).