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

C23H22ClFN2O3S — CID 175596100

IUPAC[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESC#Cc1cc2c(cc1F)SC[C@H](CC(C)(C)NC(=O)O)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O3S/c1-4-15-9-19-20(10-18(15)25)31-13-16(11-23(2,3)26-22(29)30)21(28)27(19)12-14-5-7-17(24)8-6-14/h1,5-10,16,26H,11-13H2,2-3H3,(H,29,30)/t16-/m0/s1
InChIKeyOHOYJCFFBVLJNX-INIZCTEOSA-N
MW460.96 g/mol
LogP5.15
Rot. Bonds5

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

[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175596100) has the molecular formula C23H22ClFN2O3S and a molecular weight of 460.96 g/mol. Its IUPAC name is [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175596100
Molecular FormulaC23H22ClFN2O3S
Molecular Weight460.96 g/mol
Exact Mass460.10
IUPAC Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESC#Cc1cc2c(cc1F)SC[C@H](CC(C)(C)NC(=O)O)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O3S/c1-4-15-9-19-20(10-18(15)25)31-13-16(11-23(2,3)26-22(29)30)21(28)27(19)12-14-5-7-17(24)8-6-14/h1,5-10,16,26H,11-13H2,2-3H3,(H,29,30)/t16-/m0/s1
InChIKeyOHOYJCFFBVLJNX-INIZCTEOSA-N
XLogP5.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
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 [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175596100) is [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is C#Cc1cc2c(cc1F)SC[C@H](CC(C)(C)NC(=O)O)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is OHOYJCFFBVLJNX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClFN2O3S/c1-4-15-9-19-20(10-18(15)25)31-13-16(11-23(2,3)26-22(29)30)21(28)27(19)12-14-5-7-17(24)8-6-14/h1,5-10,16,26H,11-13H2,2-3H3,(H,29,30)/t16-/m0/s1.
What are the key properties of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 460.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-ethynyl-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175596100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).