4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one

C23H23N3O3S — CID 144525412

IUPAC4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CC(O)CC3=O)c2c1
InChIInChI=1S/C23H23N3O3S/c1-15-6-7-19-18(10-15)20(26-14-17(27)11-23(26)28)12-22(24-19)25-8-9-30(29)21-5-3-2-4-16(21)13-25/h2-7,10,12,17,27H,8-9,11,13-14H2,1H3
InChIKeyUENVNPVZETXTLC-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.77
Rot. Bonds2

About 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one

4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one (PubChem CID 144525412) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one
PubChem CID144525412
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CC(O)CC3=O)c2c1
InChIInChI=1S/C23H23N3O3S/c1-15-6-7-19-18(10-15)20(26-14-17(27)11-23(26)28)12-22(24-19)25-8-9-30(29)21-5-3-2-4-16(21)13-25/h2-7,10,12,17,27H,8-9,11,13-14H2,1H3
InChIKeyUENVNPVZETXTLC-UHFFFAOYSA-N
XLogP2.77
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one (CID 144525412) is 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one is Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CC(O)CC3=O)c2c1.
What is the InChIKey of 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one?
The InChIKey is UENVNPVZETXTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-6-7-19-18(10-15)20(26-14-17(27)11-23(26)28)12-22(24-19)25-8-9-30(29)21-5-3-2-4-16(21)13-25/h2-7,10,12,17,27H,8-9,11,13-14H2,1H3.
What are the key properties of 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one?
4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 144525412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).