N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine

C23H26N4O4S — CID 71254535

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCOc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3ccccc3n1)C2
InChIInChI=1S/C23H26N4O4S/c1-30-17-7-6-16-12-27(8-9-32(28,29)21(16)10-17)22-11-20(25-13-23(24)14-31-15-23)18-4-2-3-5-19(18)26-22/h2-7,10-11H,8-9,12-15,24H2,1H3,(H,25,26)
InChIKeySCRGVPPDFAELOS-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.18
Rot. Bonds5

About N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine (PubChem CID 71254535) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
PubChem CID71254535
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCOc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3ccccc3n1)C2
InChIInChI=1S/C23H26N4O4S/c1-30-17-7-6-16-12-27(8-9-32(28,29)21(16)10-17)22-11-20(25-13-23(24)14-31-15-23)18-4-2-3-5-19(18)26-22/h2-7,10-11H,8-9,12-15,24H2,1H3,(H,25,26)
InChIKeySCRGVPPDFAELOS-UHFFFAOYSA-N
XLogP2.18
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine (CID 71254535) is N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine is COc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3ccccc3n1)C2.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
The InChIKey is SCRGVPPDFAELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-30-17-7-6-16-12-27(8-9-32(28,29)21(16)10-17)22-11-20(25-13-23(24)14-31-15-23)18-4-2-3-5-19(18)26-22/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-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine has a molecular weight of 454.55 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine is sourced from PubChem (CID 71254535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).