N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

C23H26N4O3S — CID 71255246

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H26N4O3S/c1-16-6-7-19-18(10-16)20(25-13-23(24)14-30-15-23)11-22(26-19)27-8-9-31(28,29)21-5-3-2-4-17(21)12-27/h2-7,10-11H,8-9,12-15,24H2,1H3,(H,25,26)
InChIKeyQMPZTUPLIOCTNC-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.48
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 71255246) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID71255246
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H26N4O3S/c1-16-6-7-19-18(10-16)20(25-13-23(24)14-30-15-23)11-22(26-19)27-8-9-31(28,29)21-5-3-2-4-17(21)12-27/h2-7,10-11H,8-9,12-15,24H2,1H3,(H,25,26)
InChIKeyQMPZTUPLIOCTNC-UHFFFAOYSA-N
XLogP2.48
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 71255246) is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(N)COC3)c2c1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is QMPZTUPLIOCTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-16-6-7-19-18(10-16)20(25-13-23(24)14-30-15-23)11-22(26-19)27-8-9-31(28,29)21-5-3-2-4-17(21)12-27/h2-7,10-11H,8-9,12-15,24H2,1H3,(H,25,26).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 438.55 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 71255246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).