tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C22H21ClFN3O5S — CID 169274306

IUPACtert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21ClFN3O5S/c1-22(2,3)32-21(29)26-17-12-33(30,31)19-9-16(24)14(10-25)8-18(19)27(20(17)28)11-13-4-6-15(23)7-5-13/h4-9,17H,11-12H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeySHPUNMDCTMZFPO-KRWDZBQOSA-N
MW493.94 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 169274306) has the molecular formula C22H21ClFN3O5S and a molecular weight of 493.94 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID169274306
Molecular FormulaC22H21ClFN3O5S
Molecular Weight493.94 g/mol
Exact Mass493.09
IUPAC Nametert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21ClFN3O5S/c1-22(2,3)32-21(29)26-17-12-33(30,31)19-9-16(24)14(10-25)8-18(19)27(20(17)28)11-13-4-6-15(23)7-5-13/h4-9,17H,11-12H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeySHPUNMDCTMZFPO-KRWDZBQOSA-N
XLogP3.56
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 169274306) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is SHPUNMDCTMZFPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S/c1-22(2,3)32-21(29)26-17-12-33(30,31)19-9-16(24)14(10-25)8-18(19)27(20(17)28)11-13-4-6-15(23)7-5-13/h4-9,17H,11-12H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 493.94 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 169274306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).