(3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H22F3N7O3 — CID 134461553

IUPAC(3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC3CC32)o1
InChIInChI=1S/C28H22F3N7O3/c29-28(30,31)16-12-20(38-10-11-40-21-13-19(21)38)23(32-14-16)26-36-37-27(41-26)35-24-25(39)33-18-9-5-4-8-17(18)22(34-24)15-6-2-1-3-7-15/h1-9,12,14,19,21,24H,10-11,13H2,(H,33,39)(H,35,37)/t19?,21?,24-/m1/s1
InChIKeyLEMRDERIGBAHNZ-NFDBJIOVSA-N
MW561.52 g/mol
LogP4.36
Rot. Bonds5

About (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461553) has the molecular formula C28H22F3N7O3 and a molecular weight of 561.52 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461553
Molecular FormulaC28H22F3N7O3
Molecular Weight561.52 g/mol
Exact Mass561.17
IUPAC Name(3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC3CC32)o1
InChIInChI=1S/C28H22F3N7O3/c29-28(30,31)16-12-20(38-10-11-40-21-13-19(21)38)23(32-14-16)26-36-37-27(41-26)35-24-25(39)33-18-9-5-4-8-17(18)22(34-24)15-6-2-1-3-7-15/h1-9,12,14,19,21,24H,10-11,13H2,(H,33,39)(H,35,37)/t19?,21?,24-/m1/s1
InChIKeyLEMRDERIGBAHNZ-NFDBJIOVSA-N
XLogP4.36
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461553) is (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-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(-c2ncc(C(F)(F)F)cc2N2CCOC3CC32)o1.
What is the InChIKey of (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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 LEMRDERIGBAHNZ-NFDBJIOVSA-N. The full InChI is InChI=1S/C28H22F3N7O3/c29-28(30,31)16-12-20(38-10-11-40-21-13-19(21)38)23(32-14-16)26-36-37-27(41-26)35-24-25(39)33-18-9-5-4-8-17(18)22(34-24)15-6-2-1-3-7-15/h1-9,12,14,19,21,24H,10-11,13H2,(H,33,39)(H,35,37)/t19?,21?,24-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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 561.52 g/mol, XLogP of 4.36, 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-(2-oxa-5-azabicyclo[4.1.0]heptan-5-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 134461553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).