N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

C23H25FN4O3S — CID 71262331

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4cc(F)ccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H25FN4O3S/c1-15-2-5-19-18(8-15)20(26-12-23(25)13-31-14-23)10-22(27-19)28-6-7-32(29,30)21-9-17(24)4-3-16(21)11-28/h2-5,8-10H,6-7,11-14,25H2,1H3,(H,26,27)
InChIKeyOLIJUXNLFIFHAB-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.62
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 71262331) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-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-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID71262331
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4cc(F)ccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H25FN4O3S/c1-15-2-5-19-18(8-15)20(26-12-23(25)13-31-14-23)10-22(27-19)28-6-7-32(29,30)21-9-17(24)4-3-16(21)11-28/h2-5,8-10H,6-7,11-14,25H2,1H3,(H,26,27)
InChIKeyOLIJUXNLFIFHAB-UHFFFAOYSA-N
XLogP2.62
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine with MolForge

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Related Compounds

N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 144525267
N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262361
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525367
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
CID 71262162
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol
CID 71262112
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525413
N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
CID 137121656
2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71262382
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255304

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-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-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 71262331) is N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-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-(8-fluoro-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-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4cc(F)ccc4C3)cc(NCC3(N)COC3)c2c1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is OLIJUXNLFIFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-15-2-5-19-18(8-15)20(26-12-23(25)13-31-14-23)10-22(27-19)28-6-7-32(29,30)21-9-17(24)4-3-16(21)11-28/h2-5,8-10H,6-7,11-14,25H2,1H3,(H,26,27).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 456.54 g/mol, XLogP of 2.62, 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-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 71262331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).