(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid

C22H17NO5S — CID 125155149

IUPAC(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)c2n1-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H17NO5S/c1-12-8-16(24)21(22(25)26)15-10-20(13-6-7-17-18(9-13)28-11-27-17)29-19-5-3-2-4-14(19)23(12)15/h2-9,20H,10-11H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyGJZAXDKJZNSOLF-HXUWFJFHSA-N
MW407.45 g/mol
LogP3.96
Rot. Bonds2

About (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid

(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid (PubChem CID 125155149) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
PubChem CID125155149
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)c2n1-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H17NO5S/c1-12-8-16(24)21(22(25)26)15-10-20(13-6-7-17-18(9-13)28-11-27-17)29-19-5-3-2-4-14(19)23(12)15/h2-9,20H,10-11H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyGJZAXDKJZNSOLF-HXUWFJFHSA-N
XLogP3.96
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid (CID 125155149) is (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid.
What is the SMILES notation for (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The canonical SMILES for (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid is Cc1cc(=O)c(C(=O)O)c2n1-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2.
What is the InChIKey of (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The InChIKey is GJZAXDKJZNSOLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-12-8-16(24)21(22(25)26)15-10-20(13-6-7-17-18(9-13)28-11-27-17)29-19-5-3-2-4-14(19)23(12)15/h2-9,20H,10-11H2,1H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid is sourced from PubChem (CID 125155149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).