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

C30H27F3N6O3S — CID 152816869

IUPAC(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCO[C@H]3C[C@H]32)s1)C(F)(F)F
InChIInChI=1S/C30H27F3N6O3S/c1-29(2,30(31,32)33)27-35-23(26(43-27)39-12-13-41-21-15-19(21)39)25-37-38-28(42-25)36-24-20(40)14-17-10-6-7-11-18(17)22(34-24)16-8-4-3-5-9-16/h3-11,19,21,24H,12-15H2,1-2H3,(H,36,38)/t19-,21+,24-/m1/s1
InChIKeySSQLUQINNIYBJH-NHCICSSKSA-N
MW608.65 g/mol
LogP5.41
Rot. Bonds6

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

(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 152816869) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID152816869
Molecular FormulaC30H27F3N6O3S
Molecular Weight608.65 g/mol
Exact Mass608.18
IUPAC Name(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCO[C@H]3C[C@H]32)s1)C(F)(F)F
InChIInChI=1S/C30H27F3N6O3S/c1-29(2,30(31,32)33)27-35-23(26(43-27)39-12-13-41-21-15-19(21)39)25-37-38-28(42-25)36-24-20(40)14-17-10-6-7-11-18(17)22(34-24)16-8-4-3-5-9-16/h3-11,19,21,24H,12-15H2,1-2H3,(H,36,38)/t19-,21+,24-/m1/s1
InChIKeySSQLUQINNIYBJH-NHCICSSKSA-N
XLogP5.41
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US11390631, Example 407
CID 134461276
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
US11390631, Example 385
CID 134461337
US12268694, Example 454
CID 134461518

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 152816869) is (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCO[C@H]3C[C@H]32)s1)C(F)(F)F.
What is the InChIKey of (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is SSQLUQINNIYBJH-NHCICSSKSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c1-29(2,30(31,32)33)27-35-23(26(43-27)39-12-13-41-21-15-19(21)39)25-37-38-28(42-25)36-24-20(40)14-17-10-6-7-11-18(17)22(34-24)16-8-4-3-5-9-16/h3-11,19,21,24H,12-15H2,1-2H3,(H,36,38)/t19-,21+,24-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 608.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 152816869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).