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

C21H21ClF2N2O3S — CID 175596058

IUPAC[1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(F)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C21H21ClF2N2O3S/c1-21(2,25-20(28)29)9-13-11-30-18-8-16(24)15(23)7-17(18)26(19(13)27)10-12-3-5-14(22)6-4-12/h3-8,13,25H,9-11H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKeyJMLQUVIFRPRIRK-ZDUSSCGKSA-N
MW454.93 g/mol
LogP5.31
Rot. Bonds5

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

[1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175596058) has the molecular formula C21H21ClF2N2O3S and a molecular weight of 454.93 g/mol. Its IUPAC name is [1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-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]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175596058
Molecular FormulaC21H21ClF2N2O3S
Molecular Weight454.93 g/mol
Exact Mass454.09
IUPAC Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(F)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C21H21ClF2N2O3S/c1-21(2,25-20(28)29)9-13-11-30-18-8-16(24)15(23)7-17(18)26(19(13)27)10-12-3-5-14(22)6-4-12/h3-8,13,25H,9-11H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKeyJMLQUVIFRPRIRK-ZDUSSCGKSA-N
XLogP5.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-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]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175596058) is [1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-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]-7,8-difluoro-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]-7,8-difluoro-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(F)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O.
What is the InChIKey of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is JMLQUVIFRPRIRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3S/c1-21(2,25-20(28)29)9-13-11-30-18-8-16(24)15(23)7-17(18)26(19(13)27)10-12-3-5-14(22)6-4-12/h3-8,13,25H,9-11H2,1-2H3,(H,28,29)/t13-/m0/s1.
What are the key properties of [1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3R)-5-[(4-chlorophenyl)methyl]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 454.93 g/mol, XLogP of 5.31, 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]-7,8-difluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).