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

C22H22FN3O3S — CID 175596005

IUPAC[1-[(3R)-5-benzyl-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(Cc2ccccc2)C1=O)NC(=O)O
InChIInChI=1S/C22H22FN3O3S/c1-22(2,25-21(28)29)10-16-13-30-19-9-17(23)15(11-24)8-18(19)26(20(16)27)12-14-6-4-3-5-7-14/h3-9,16,25H,10,12-13H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyAVVKXAYRBWOKBC-INIZCTEOSA-N
MW427.50 g/mol
LogP4.39
Rot. Bonds5

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

[1-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175596005) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is [1-[(3R)-5-benzyl-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-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175596005
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name[1-[(3R)-5-benzyl-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(Cc2ccccc2)C1=O)NC(=O)O
InChIInChI=1S/C22H22FN3O3S/c1-22(2,25-21(28)29)10-16-13-30-19-9-17(23)15(11-24)8-18(19)26(20(16)27)12-14-6-4-3-5-7-14/h3-9,16,25H,10,12-13H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyAVVKXAYRBWOKBC-INIZCTEOSA-N
XLogP4.39
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-5-benzyl-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-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175596005) is [1-[(3R)-5-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)C1=O)NC(=O)O.
What is the InChIKey of [1-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is AVVKXAYRBWOKBC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-22(2,25-21(28)29)10-16-13-30-19-9-17(23)15(11-24)8-18(19)26(20(16)27)12-14-6-4-3-5-7-14/h3-9,16,25H,10,12-13H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of [1-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3R)-5-benzyl-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 427.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-5-benzyl-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 175596005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).