(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine

C21H23ClFN5O3S — CID 175595815

IUPAC(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)CN3Cc2ccc(Cl)nc2)o1
InChIInChI=1S/C21H23ClFN5O3S/c1-21(2,3)20-27-26-19(31-20)14-6-16-17(7-15(14)23)32(29,30)11-13(24)10-28(16)9-12-4-5-18(22)25-8-12/h4-8,13H,9-11,24H2,1-3H3/t13-/m1/s1
InChIKeyUUTSIJWEIWIPOO-CYBMUJFWSA-N
MW479.97 g/mol
LogP3.34
Rot. Bonds3

About (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine

(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine (PubChem CID 175595815) has the molecular formula C21H23ClFN5O3S and a molecular weight of 479.97 g/mol. Its IUPAC name is (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine.

Molecular Properties

Compound Name(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
PubChem CID175595815
Molecular FormulaC21H23ClFN5O3S
Molecular Weight479.97 g/mol
Exact Mass479.12
IUPAC Name(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)CN3Cc2ccc(Cl)nc2)o1
InChIInChI=1S/C21H23ClFN5O3S/c1-21(2,3)20-27-26-19(31-20)14-6-16-17(7-15(14)23)32(29,30)11-13(24)10-28(16)9-12-4-5-18(22)25-8-12/h4-8,13H,9-11,24H2,1-3H3/t13-/m1/s1
InChIKeyUUTSIJWEIWIPOO-CYBMUJFWSA-N
XLogP3.34
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The IUPAC name of (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine (CID 175595815) is (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine.
What is the SMILES notation for (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The canonical SMILES for (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine is CC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)CN3Cc2ccc(Cl)nc2)o1.
What is the InChIKey of (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The InChIKey is UUTSIJWEIWIPOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S/c1-21(2,3)20-27-26-19(31-20)14-6-16-17(7-15(14)23)32(29,30)11-13(24)10-28(16)9-12-4-5-18(22)25-8-12/h4-8,13H,9-11,24H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine has a molecular weight of 479.97 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(6-chloro-3-pyridinyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine is sourced from PubChem (CID 175595815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).