(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol

C25H22ClF7N4O5S — CID 174157344

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H20ClFN4O4S.C3H2F6O/c1-22(6-7-22)21-27-26-19(32-21)14-8-17-18(9-15(14)24)33(30,31)11-16(25)20(29)28(17)10-12-2-4-13(23)5-3-12;4-2(5,6)1(10)3(7,8)9/h2-5,8-9,16H,6-7,10-11,25H2,1H3;1,10H/t16-;/m0./s1
InChIKeyQGFZLNBNGIDKSP-NTISSMGPSA-N
MW658.98 g/mol
LogP4.70
Rot. Bonds4

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 174157344) has the molecular formula C25H22ClF7N4O5S and a molecular weight of 658.98 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID174157344
Molecular FormulaC25H22ClF7N4O5S
Molecular Weight658.98 g/mol
Exact Mass658.09
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H20ClFN4O4S.C3H2F6O/c1-22(6-7-22)21-27-26-19(32-21)14-8-17-18(9-15(14)24)33(30,31)11-16(25)20(29)28(17)10-12-2-4-13(23)5-3-12;4-2(5,6)1(10)3(7,8)9/h2-5,8-9,16H,6-7,10-11,25H2,1H3;1,10H/t16-;/m0./s1
InChIKeyQGFZLNBNGIDKSP-NTISSMGPSA-N
XLogP4.70
TPSA139.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.98
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol (CID 174157344) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol is CC1(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QGFZLNBNGIDKSP-NTISSMGPSA-N. The full InChI is InChI=1S/C22H20ClFN4O4S.C3H2F6O/c1-22(6-7-22)21-27-26-19(32-21)14-8-17-18(9-15(14)24)33(30,31)11-16(25)20(29)28(17)10-12-2-4-13(23)5-3-12;4-2(5,6)1(10)3(7,8)9/h2-5,8-9,16H,6-7,10-11,25H2,1H3;1,10H/t16-;/m0./s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 658.98 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 174157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).