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

C22H21ClFN3O3S — CID 175596026

IUPAC[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C22H21ClFN3O3S/c1-22(2,26-21(29)30)9-15-12-31-19-8-17(24)14(10-25)7-18(19)27(20(15)28)11-13-3-5-16(23)6-4-13/h3-8,15,26H,9,11-12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeySAGXPGSMHDWFRN-HNNXBMFYSA-N
MW461.95 g/mol
LogP5.04
Rot. Bonds5

About [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-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-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175596026) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-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-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175596026
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C22H21ClFN3O3S/c1-22(2,26-21(29)30)9-15-12-31-19-8-17(24)14(10-25)7-18(19)27(20(15)28)11-13-3-5-16(23)6-4-13/h3-8,15,26H,9,11-12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeySAGXPGSMHDWFRN-HNNXBMFYSA-N
XLogP5.04
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-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-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175596026) is [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-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-cyano-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-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O.
What is the InChIKey of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is SAGXPGSMHDWFRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-22(2,26-21(29)30)9-15-12-31-19-8-17(24)14(10-25)7-18(19)27(20(15)28)11-13-3-5-16(23)6-4-13/h3-8,15,26H,9,11-12H2,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-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-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 461.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175596026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).