N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine

C23H27FN4O3S — CID 71254419

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine
SMILESCc1cc2c(NCC3(N)COC3)cc(N3CCS(O)(O)c4ccccc4C3)nc2cc1F
InChIInChI=1S/C23H27FN4O3S/c1-15-8-17-19(26-12-23(25)13-31-14-23)10-22(27-20(17)9-18(15)24)28-6-7-32(29,30)21-5-3-2-4-16(21)11-28/h2-5,8-10,29-30H,6-7,11-14,25H2,1H3,(H,26,27)
InChIKeyJTMWDPKHPFTTGC-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.95
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine (PubChem CID 71254419) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine
PubChem CID71254419
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine
SMILESCc1cc2c(NCC3(N)COC3)cc(N3CCS(O)(O)c4ccccc4C3)nc2cc1F
InChIInChI=1S/C23H27FN4O3S/c1-15-8-17-19(26-12-23(25)13-31-14-23)10-22(27-20(17)9-18(15)24)28-6-7-32(29,30)21-5-3-2-4-16(21)11-28/h2-5,8-10,29-30H,6-7,11-14,25H2,1H3,(H,26,27)
InChIKeyJTMWDPKHPFTTGC-UHFFFAOYSA-N
XLogP3.95
TPSA103.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine (CID 71254419) is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine is Cc1cc2c(NCC3(N)COC3)cc(N3CCS(O)(O)c4ccccc4C3)nc2cc1F.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine?
The InChIKey is JTMWDPKHPFTTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-15-8-17-19(26-12-23(25)13-31-14-23)10-22(27-20(17)9-18(15)24)28-6-7-32(29,30)21-5-3-2-4-16(21)11-28/h2-5,8-10,29-30H,6-7,11-14,25H2,1H3,(H,26,27).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine has a molecular weight of 458.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 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-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine is sourced from PubChem (CID 71254419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).