(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C24H28FN5O5S — CID 164874496

IUPAC(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4nnc(C(C)(C)C)o4)cc32)nc1
InChIInChI=1S/C24H28FN5O5S/c1-13(2)34-15-7-6-14(27-10-15)11-30-19-8-16(21-28-29-23(35-21)24(3,4)5)17(25)9-20(19)36(32,33)12-18(26)22(30)31/h6-10,13,18H,11-12,26H2,1-5H3/t18-/m0/s1
InChIKeyDFXFGNWBPWXCPJ-SFHVURJKSA-N
MW517.58 g/mol
LogP3.00
Rot. Bonds5

About (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164874496) has the molecular formula C24H28FN5O5S and a molecular weight of 517.58 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164874496
Molecular FormulaC24H28FN5O5S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4nnc(C(C)(C)C)o4)cc32)nc1
InChIInChI=1S/C24H28FN5O5S/c1-13(2)34-15-7-6-14(27-10-15)11-30-19-8-16(21-28-29-23(35-21)24(3,4)5)17(25)9-20(19)36(32,33)12-18(26)22(30)31/h6-10,13,18H,11-12,26H2,1-5H3/t18-/m0/s1
InChIKeyDFXFGNWBPWXCPJ-SFHVURJKSA-N
XLogP3.00
TPSA141.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164874496) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4nnc(C(C)(C)C)o4)cc32)nc1.
What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is DFXFGNWBPWXCPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28FN5O5S/c1-13(2)34-15-7-6-14(27-10-15)11-30-19-8-16(21-28-29-23(35-21)24(3,4)5)17(25)9-20(19)36(32,33)12-18(26)22(30)31/h6-10,13,18H,11-12,26H2,1-5H3/t18-/m0/s1.
What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 517.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[(5-propan-2-yloxy-2-pyridinyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164874496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).