(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C21H22ClFN6O4S — CID 169274471

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(O)Cn1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22ClFN6O4S/c1-21(2,31)11-29-26-19(25-27-29)14-7-17-18(8-15(14)23)34(32,33)10-16(24)20(30)28(17)9-12-3-5-13(22)6-4-12/h3-8,16,31H,9-11,24H2,1-2H3/t16-/m0/s1
InChIKeyZENIKEZKILPUFA-INIZCTEOSA-N
MW508.96 g/mol
LogP1.55
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 169274471) has the molecular formula C21H22ClFN6O4S and a molecular weight of 508.96 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID169274471
Molecular FormulaC21H22ClFN6O4S
Molecular Weight508.96 g/mol
Exact Mass508.11
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(O)Cn1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22ClFN6O4S/c1-21(2,31)11-29-26-19(25-27-29)14-7-17-18(8-15(14)23)34(32,33)10-16(24)20(30)28(17)9-12-3-5-13(22)6-4-12/h3-8,16,31H,9-11,24H2,1-2H3/t16-/m0/s1
InChIKeyZENIKEZKILPUFA-INIZCTEOSA-N
XLogP1.55
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 169274471) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(O)Cn1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)n1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is ZENIKEZKILPUFA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClFN6O4S/c1-21(2,31)11-29-26-19(25-27-29)14-7-17-18(8-15(14)23)34(32,33)10-16(24)20(30)28(17)9-12-3-5-13(22)6-4-12/h3-8,16,31H,9-11,24H2,1-2H3/t16-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 508.96 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 169274471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).