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

C24H29FN4O3S — CID 71255334

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(O)(O)c4cc(F)ccc4C3)cc(NCC3(CN)COC3)c2c1
InChIInChI=1S/C24H29FN4O3S/c1-16-2-5-20-19(8-16)21(27-13-24(12-26)14-32-15-24)10-23(28-20)29-6-7-33(30,31)22-9-18(25)4-3-17(22)11-29/h2-5,8-10,30-31H,6-7,11-15,26H2,1H3,(H,27,28)
InChIKeyLHJLYIOZORSMGU-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.20
Rot. Bonds5

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

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 71255334) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID71255334
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(O)(O)c4cc(F)ccc4C3)cc(NCC3(CN)COC3)c2c1
InChIInChI=1S/C24H29FN4O3S/c1-16-2-5-20-19(8-16)21(27-13-24(12-26)14-32-15-24)10-23(28-20)29-6-7-33(30,31)22-9-18(25)4-3-17(22)11-29/h2-5,8-10,30-31H,6-7,11-15,26H2,1H3,(H,27,28)
InChIKeyLHJLYIOZORSMGU-UHFFFAOYSA-N
XLogP4.20
TPSA103.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 71255334) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(O)(O)c4cc(F)ccc4C3)cc(NCC3(CN)COC3)c2c1.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is LHJLYIOZORSMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-16-2-5-20-19(8-16)21(27-13-24(12-26)14-32-15-24)10-23(28-20)29-6-7-33(30,31)22-9-18(25)4-3-17(22)11-29/h2-5,8-10,30-31H,6-7,11-15,26H2,1H3,(H,27,28).
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 472.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 71255334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).