N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

C23H25FN4O2S — CID 144525267

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)c4cc(F)ccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H25FN4O2S/c1-15-2-5-19-18(8-15)20(26-12-23(25)13-30-14-23)10-22(27-19)28-6-7-31(29)21-9-17(24)4-3-16(21)11-28/h2-5,8-10H,6-7,11-14,25H2,1H3,(H,26,27)
InChIKeyOYTPXPIVHQBRKO-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.95
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 144525267) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID144525267
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)c4cc(F)ccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H25FN4O2S/c1-15-2-5-19-18(8-15)20(26-12-23(25)13-30-14-23)10-22(27-19)28-6-7-31(29)21-9-17(24)4-3-16(21)11-28/h2-5,8-10H,6-7,11-14,25H2,1H3,(H,26,27)
InChIKeyOYTPXPIVHQBRKO-UHFFFAOYSA-N
XLogP2.95
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
CID 144525275
N'-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-N-(oxetan-3-yl)propane-1,3-diamine
CID 144525548
N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
CID 144525419
1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 118370284
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'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
CID 144525497
tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate
CID 71262377
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
N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine
CID 71549078

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The IUPAC name of 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) is N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(=O)c4cc(F)ccc4C3)cc(NCC3(N)COC3)c2c1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is OYTPXPIVHQBRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-15-2-5-19-18(8-15)20(26-12-23(25)13-30-14-23)10-22(27-19)28-6-7-31(29)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-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 440.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 144525267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).