1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C25H23FN2O2S — CID 20956325

About 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 20956325) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
• PubChem CID: 20956325
• Molecular Formula: C25H23FN2O2S
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.15
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
• SMILES: COc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1
• InChI: InChI=1S/C25H23FN2O2S/c1-30-19-12-8-17(9-13-19)24-23-20-4-2-3-5-21(20)31-25(23)28(22(29)14-27-24)15-16-6-10-18(26)11-7-16/h6-13H,2-5,14-15H2,1H3
• InChIKey: XWPAJSVJALOMGO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 20956325) is 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is COc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?

The InChIKey is XWPAJSVJALOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-30-19-12-8-17(9-13-19)24-23-20-4-2-3-5-21(20)31-25(23)28(22(29)14-27-24)15-16-6-10-18(26)11-7-16/h6-13H,2-5,14-15H2,1H3.

What are the key properties of 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?

1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 434.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 20956325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).