(3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H23F3N6O3 — CID 134461121

IUPAC(3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2N2CCOCC2)o1
InChIInChI=1S/C28H23F3N6O3/c29-28(30,31)18-10-11-20(22(16-18)37-12-14-39-15-13-37)26-35-36-27(40-26)34-24-25(38)32-21-9-5-4-8-19(21)23(33-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,32,38)(H,34,36)/t24-/m1/s1
InChIKeyBIKYRWAAMVTAJE-XMMPIXPASA-N
MW548.53 g/mol
LogP4.82
Rot. Bonds5

About (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461121) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461121
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name(3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2N2CCOCC2)o1
InChIInChI=1S/C28H23F3N6O3/c29-28(30,31)18-10-11-20(22(16-18)37-12-14-39-15-13-37)26-35-36-27(40-26)34-24-25(38)32-21-9-5-4-8-19(21)23(33-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,32,38)(H,34,36)/t24-/m1/s1
InChIKeyBIKYRWAAMVTAJE-XMMPIXPASA-N
XLogP4.82
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

Zelicapavir
CID 134461434
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 5287529
US11390631, Example 123
CID 134461069
US11390631, Example 139
CID 134461084
US11390631, Example 127
CID 134461112
US11390631, Example 7a
CID 134461145
US11390631, Example 32
CID 134461211
US11390631, Example 359
CID 134461298
US11390631, Example 288
CID 134461359
US11390631, Example 305
CID 134461427
US11390631, Example 356
CID 134461460
US11390631, Example 126a
CID 134461462

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461121) is (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BIKYRWAAMVTAJE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23F3N6O3/c29-28(30,31)18-10-11-20(22(16-18)37-12-14-39-15-13-37)26-35-36-27(40-26)34-24-25(38)32-21-9-5-4-8-19(21)23(33-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,32,38)(H,34,36)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 548.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).