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

C28H23F3N6O3 — CID 148636245

IUPAC(3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CCOC2)o1
InChIInChI=1S/C28H23F3N6O3/c29-28(30,31)18-13-21(33-19-10-11-39-15-19)24(32-14-18)26-36-37-27(40-26)35-25-22(38)12-17-8-4-5-9-20(17)23(34-25)16-6-2-1-3-7-16/h1-9,13-14,19,25,33H,10-12,15H2,(H,35,37)/t19-,25-/m1/s1
InChIKeyNJDDASBNXWWEGX-KBMIEXCESA-N
MW548.53 g/mol
LogP4.75
Rot. Bonds6

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

(3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 148636245) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-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-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID148636245
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name(3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CCOC2)o1
InChIInChI=1S/C28H23F3N6O3/c29-28(30,31)18-13-21(33-19-10-11-39-15-19)24(32-14-18)26-36-37-27(40-26)35-25-22(38)12-17-8-4-5-9-20(17)23(34-25)16-6-2-1-3-7-16/h1-9,13-14,19,25,33H,10-12,15H2,(H,35,37)/t19-,25-/m1/s1
InChIKeyNJDDASBNXWWEGX-KBMIEXCESA-N
XLogP4.75
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-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-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 148636245) is (3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-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-[[(3R)-oxolan-3-yl]amino]-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-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CCOC2)o1.
What is the InChIKey of (3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is NJDDASBNXWWEGX-KBMIEXCESA-N. The full InChI is InChI=1S/C28H23F3N6O3/c29-28(30,31)18-13-21(33-19-10-11-39-15-19)24(32-14-18)26-36-37-27(40-26)35-25-22(38)12-17-8-4-5-9-20(17)23(34-25)16-6-2-1-3-7-16/h1-9,13-14,19,25,33H,10-12,15H2,(H,35,37)/t19-,25-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-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 548.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[[(3R)-oxolan-3-yl]amino]-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 148636245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).