tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid

C23H22ClFN2O3S — CID 174201499

IUPACtert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
SMILESC#Cc1cc2c(cc1F)SC[C@H](N(C(=O)O)C(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O3S/c1-5-15-10-18-20(11-17(15)25)31-13-19(27(22(29)30)23(2,3)4)21(28)26(18)12-14-6-8-16(24)9-7-14/h1,6-11,19H,12-13H2,2-4H3,(H,29,30)/t19-/m0/s1
InChIKeyFJKKSVSPEXDAQW-IBGZPJMESA-N
MW460.96 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid

tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid (PubChem CID 174201499) has the molecular formula C23H22ClFN2O3S and a molecular weight of 460.96 g/mol. Its IUPAC name is tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
PubChem CID174201499
Molecular FormulaC23H22ClFN2O3S
Molecular Weight460.96 g/mol
Exact Mass460.10
IUPAC Nametert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
SMILESC#Cc1cc2c(cc1F)SC[C@H](N(C(=O)O)C(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O3S/c1-5-15-10-18-20(11-17(15)25)31-13-19(27(22(29)30)23(2,3)4)21(28)26(18)12-14-6-8-16(24)9-7-14/h1,6-11,19H,12-13H2,2-4H3,(H,29,30)/t19-/m0/s1
InChIKeyFJKKSVSPEXDAQW-IBGZPJMESA-N
XLogP5.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid (CID 174201499) is tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid is C#Cc1cc2c(cc1F)SC[C@H](N(C(=O)O)C(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
The InChIKey is FJKKSVSPEXDAQW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClFN2O3S/c1-5-15-10-18-20(11-17(15)25)31-13-19(27(22(29)30)23(2,3)4)21(28)26(18)12-14-6-8-16(24)9-7-14/h1,6-11,19H,12-13H2,2-4H3,(H,29,30)/t19-/m0/s1.
What are the key properties of tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid has a molecular weight of 460.96 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid is sourced from PubChem (CID 174201499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).