6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one

C32H27F2N5O3S — CID 123261988

About 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one

6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 123261988) has the molecular formula C32H27F2N5O3S and a molecular weight of 599.66 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 123261988
• Molecular Formula: C32H27F2N5O3S
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.18
• IUPAC Name: 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
• SMILES: CNC(O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4nnn(Cc5ccc(F)cc5)c(=O)c4c3)cc12
• InChI: InChI=1S/C32H27F2N5O3S/c1-35-31(40)29-25-15-23(27(38(2)43-3)16-28(25)42-30(29)19-6-11-22(34)12-7-19)20-8-13-26-24(14-20)32(41)39(37-36-26)17-18-4-9-21(33)10-5-18/h4-16,31,35,40H,17H2,1-3H3
• InChIKey: LISHJFMYGXZDBU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one (CID 123261988) is 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one is CNC(O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4nnn(Cc5ccc(F)cc5)c(=O)c4c3)cc12.

What is the InChIKey of 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?

The InChIKey is LISHJFMYGXZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O3S/c1-35-31(40)29-25-15-23(27(38(2)43-3)16-28(25)42-30(29)19-6-11-22(34)12-7-19)20-8-13-26-24(14-20)32(41)39(37-36-26)17-18-4-9-21(33)10-5-18/h4-16,31,35,40H,17H2,1-3H3.

What are the key properties of 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?

6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 599.66 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 123261988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).