5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one

C20H18FN3O3S — CID 9451285

IUPAC5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one
SMILESC[C@@H]1CCN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c2ccccc2S1
InChIInChI=1S/C20H18FN3O3S/c1-13-10-11-23(16-4-2-3-5-17(16)28-13)18(25)12-24-20(26)27-19(22-24)14-6-8-15(21)9-7-14/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeySFCUFKFMIDBIJT-CYBMUJFWSA-N
MW399.45 g/mol
LogP3.56
Rot. Bonds3

About 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one

5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one (PubChem CID 9451285) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one
PubChem CID9451285
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one
SMILESC[C@@H]1CCN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c2ccccc2S1
InChIInChI=1S/C20H18FN3O3S/c1-13-10-11-23(16-4-2-3-5-17(16)28-13)18(25)12-24-20(26)27-19(22-24)14-6-8-15(21)9-7-14/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeySFCUFKFMIDBIJT-CYBMUJFWSA-N
XLogP3.56
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one (CID 9451285) is 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one is C[C@@H]1CCN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c2ccccc2S1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one?
The InChIKey is SFCUFKFMIDBIJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-13-10-11-23(16-4-2-3-5-17(16)28-13)18(25)12-24-20(26)27-19(22-24)14-6-8-15(21)9-7-14/h2-9,13H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one?
5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one has a molecular weight of 399.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 9451285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).