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

C28H24F3N7O3 — CID 134461443

IUPAC(3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@H]1CN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CCO1
InChIInChI=1S/C28H24F3N7O3/c1-16-15-38(11-12-40-16)21-13-18(28(29,30)31)14-32-23(21)26-36-37-27(41-26)35-24-25(39)33-20-10-6-5-9-19(20)22(34-24)17-7-3-2-4-8-17/h2-10,13-14,16,24H,11-12,15H2,1H3,(H,33,39)(H,35,37)/t16-,24+/m0/s1
InChIKeyJAECRVGVHGDQEK-UPCLLVRISA-N
MW563.54 g/mol
LogP4.60
Rot. Bonds5

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

(3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461443) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461443
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name(3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@H]1CN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CCO1
InChIInChI=1S/C28H24F3N7O3/c1-16-15-38(11-12-40-16)21-13-18(28(29,30)31)14-32-23(21)26-36-37-27(41-26)35-24-25(39)33-20-10-6-5-9-19(20)22(34-24)17-7-3-2-4-8-17/h2-10,13-14,16,24H,11-12,15H2,1H3,(H,33,39)(H,35,37)/t16-,24+/m0/s1
InChIKeyJAECRVGVHGDQEK-UPCLLVRISA-N
XLogP4.60
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461443) is (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-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-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is C[C@H]1CN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CCO1.
What is the InChIKey of (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JAECRVGVHGDQEK-UPCLLVRISA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-16-15-38(11-12-40-16)21-13-18(28(29,30)31)14-32-23(21)26-36-37-27(41-26)35-24-25(39)33-20-10-6-5-9-19(20)22(34-24)17-7-3-2-4-8-17/h2-10,13-14,16,24H,11-12,15H2,1H3,(H,33,39)(H,35,37)/t16-,24+/m0/s1.
What are the key properties of (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 563.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[(2S)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).