(3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H23F3N8O3 — CID 134461563

IUPAC(3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CC3CCC(C2)O3)o1
InChIInChI=1S/C28H23F3N8O3/c29-28(30,31)26-32-12-19(23(36-26)39-13-16-10-11-17(14-39)41-16)25-37-38-27(42-25)35-22-24(40)33-20-9-5-4-8-18(20)21(34-22)15-6-2-1-3-7-15/h1-9,12,16-17,22H,10-11,13-14H2,(H,33,40)(H,35,38)/t16?,17?,22-/m1/s1
InChIKeyJHGCQARGUVFIMU-CNXQINBVSA-N
MW576.54 g/mol
LogP4.14
Rot. Bonds5

About (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461563) has the molecular formula C28H23F3N8O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461563
Molecular FormulaC28H23F3N8O3
Molecular Weight576.54 g/mol
Exact Mass576.18
IUPAC Name(3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CC3CCC(C2)O3)o1
InChIInChI=1S/C28H23F3N8O3/c29-28(30,31)26-32-12-19(23(36-26)39-13-16-10-11-17(14-39)41-16)25-37-38-27(42-25)35-22-24(40)33-20-9-5-4-8-18(20)21(34-22)15-6-2-1-3-7-15/h1-9,12,16-17,22H,10-11,13-14H2,(H,33,40)(H,35,38)/t16?,17?,22-/m1/s1
InChIKeyJHGCQARGUVFIMU-CNXQINBVSA-N
XLogP4.14
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-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-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461563) is (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-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-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-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(-c2cnc(C(F)(F)F)nc2N2CC3CCC(C2)O3)o1.
What is the InChIKey of (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JHGCQARGUVFIMU-CNXQINBVSA-N. The full InChI is InChI=1S/C28H23F3N8O3/c29-28(30,31)26-32-12-19(23(36-26)39-13-16-10-11-17(14-39)41-16)25-37-38-27(42-25)35-22-24(40)33-20-9-5-4-8-18(20)21(34-22)15-6-2-1-3-7-15/h1-9,12,16-17,22H,10-11,13-14H2,(H,33,40)(H,35,38)/t16?,17?,22-/m1/s1.
What are the key properties of (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 576.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).