N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine

C23H24F2N4O3S — CID 71262175

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine
SMILESCc1cc2c(NCC3(N)COC3)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2c(F)c1F
InChIInChI=1S/C23H24F2N4O3S/c1-14-8-16-17(27-11-23(26)12-32-13-23)9-19(28-22(16)21(25)20(14)24)29-6-7-33(30,31)18-5-3-2-4-15(18)10-29/h2-5,8-9H,6-7,10-13,26H2,1H3,(H,27,28)
InChIKeyDKQQMLNRIQQPMN-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.75
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine (PubChem CID 71262175) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine
PubChem CID71262175
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine
SMILESCc1cc2c(NCC3(N)COC3)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2c(F)c1F
InChIInChI=1S/C23H24F2N4O3S/c1-14-8-16-17(27-11-23(26)12-32-13-23)9-19(28-22(16)21(25)20(14)24)29-6-7-33(30,31)18-5-3-2-4-15(18)10-29/h2-5,8-9H,6-7,10-13,26H2,1H3,(H,27,28)
InChIKeyDKQQMLNRIQQPMN-UHFFFAOYSA-N
XLogP2.75
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-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-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine (CID 71262175) is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine is Cc1cc2c(NCC3(N)COC3)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2c(F)c1F.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine?
The InChIKey is DKQQMLNRIQQPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-14-8-16-17(27-11-23(26)12-32-13-23)9-19(28-22(16)21(25)20(14)24)29-6-7-33(30,31)18-5-3-2-4-15(18)10-29/h2-5,8-9H,6-7,10-13,26H2,1H3,(H,27,28).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine has a molecular weight of 474.53 g/mol, XLogP of 2.75, 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-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine is sourced from PubChem (CID 71262175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).