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

C23H27FN4O3S — CID 163830451

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

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine (PubChem CID 163830451) 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-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine.

Molecular Properties

• Compound Name: N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine
• PubChem CID: 163830451
• Molecular Formula: C23H27FN4O3S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine
• SMILES: CC1C=c2c(NCC3(N)COC3)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2=CC1F
• InChI: 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/h2-5,8-10,15,18,26H,6-7,11-14,25H2,1H3
• InChIKey: ODFNJFXOVIGXSY-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-fluoro-6-methyl-6,7-dihydroquinolin-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-fluoro-6-methyl-6,7-dihydroquinolin-4-amine (CID 163830451) is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-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-fluoro-6-methyl-6,7-dihydroquinolin-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-fluoro-6-methyl-6,7-dihydroquinolin-4-amine is CC1C=c2c(NCC3(N)COC3)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2=CC1F.

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-fluoro-6-methyl-6,7-dihydroquinolin-4-amine?

The InChIKey is ODFNJFXOVIGXSY-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/h2-5,8-10,15,18,26H,6-7,11-14,25H2,1H3.

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-fluoro-6-methyl-6,7-dihydroquinolin-4-amine?

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine has a molecular weight of 458.56 g/mol, XLogP of 0.56, 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-fluoro-6-methyl-6,7-dihydroquinolin-4-amine is sourced from PubChem (CID 163830451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).