1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea

C28H29FN4O3S — CID 10815832

About 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea

1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 10815832) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
• PubChem CID: 10815832
• Molecular Formula: C28H29FN4O3S
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
• SMILES: CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
• InChI: InChI=1S/C28H29FN4O3S/c1-18(2)15-16-32-23-13-6-7-14-24(23)33(22-12-5-4-11-21(22)29)27(35)25(26(32)34)31-28(36)30-19-9-8-10-20(17-19)37-3/h4-14,17-18,25H,15-16H2,1-3H3,(H2,30,31,36)
• InChIKey: PMKCKRQRYYWJER-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?

The IUPAC name of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (CID 10815832) is 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.

What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?

The canonical SMILES for 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1.

What is the InChIKey of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?

The InChIKey is PMKCKRQRYYWJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-18(2)15-16-32-23-13-6-7-14-24(23)33(22-12-5-4-11-21(22)29)27(35)25(26(32)34)31-28(36)30-19-9-8-10-20(17-19)37-3/h4-14,17-18,25H,15-16H2,1-3H3,(H2,30,31,36).

What are the key properties of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?

1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 520.63 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 10815832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).