(3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C27H21F3N6O3S — CID 146848037

IUPAC(3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCO[C@H]3C[C@H]32)o1
InChIInChI=1S/C27H21F3N6O3S/c28-27(29,30)25-32-21(24(40-25)36-10-11-38-19-13-17(19)36)23-34-35-26(39-23)33-22-18(37)12-15-8-4-5-9-16(15)20(31-22)14-6-2-1-3-7-14/h1-9,17,19,22H,10-13H2,(H,33,35)/t17-,19+,22+/m1/s1
InChIKeySHTKMMZRDZUEEP-LZNRXBQRSA-N
MW566.57 g/mol
LogP4.59
Rot. Bonds5

About (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 146848037) has the molecular formula C27H21F3N6O3S and a molecular weight of 566.57 g/mol. Its IUPAC name is (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID146848037
Molecular FormulaC27H21F3N6O3S
Molecular Weight566.57 g/mol
Exact Mass566.13
IUPAC Name(3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCO[C@H]3C[C@H]32)o1
InChIInChI=1S/C27H21F3N6O3S/c28-27(29,30)25-32-21(24(40-25)36-10-11-38-19-13-17(19)36)23-34-35-26(39-23)33-22-18(37)12-15-8-4-5-9-16(15)20(31-22)14-6-2-1-3-7-14/h1-9,17,19,22H,10-13H2,(H,33,35)/t17-,19+,22+/m1/s1
InChIKeySHTKMMZRDZUEEP-LZNRXBQRSA-N
XLogP4.59
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-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

US11390631, Example 427
CID 134461240
US11390631, Example 407
CID 134461276
US11390631, Example 428
CID 134461364
US11390631, Example 452
CID 134461409
US11390631, Example 451
CID 134461529
US11390631, Example 460
CID 134461570
US11390631, Example 339
CID 134461634
US11390631, Example 490
CID 134461647
US11390631, Example 484
CID 134461721
US11390631, Example 487
CID 134461464
US11390631, Example 485
CID 134461724
US11390631, Example 486
CID 146406982

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 146848037) is (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCO[C@H]3C[C@H]32)o1.
What is the InChIKey of (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is SHTKMMZRDZUEEP-LZNRXBQRSA-N. The full InChI is InChI=1S/C27H21F3N6O3S/c28-27(29,30)25-32-21(24(40-25)36-10-11-38-19-13-17(19)36)23-34-35-26(39-23)33-22-18(37)12-15-8-4-5-9-16(15)20(31-22)14-6-2-1-3-7-14/h1-9,17,19,22H,10-13H2,(H,33,35)/t17-,19+,22+/m1/s1.
What are the key properties of (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 566.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 146848037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).