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

C30H31FN4O3S — CID 10554602

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

1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 10554602) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
• PubChem CID: 10554602
• Molecular Formula: C30H31FN4O3S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
• SMILES: CSc1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
• InChI: InChI=1S/C30H31FN4O3S/c1-39-22-12-8-11-21(19-22)32-30(38)33-27-28(36)34(18-17-20-9-2-3-10-20)25-15-6-7-16-26(25)35(29(27)37)24-14-5-4-13-23(24)31/h4-8,11-16,19-20,27H,2-3,9-10,17-18H2,1H3,(H2,32,33,38)
• InChIKey: NRARCHIWZOTYGP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.33
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-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?

The IUPAC name of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (CID 10554602) is 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.

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

The canonical SMILES for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1.

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

The InChIKey is NRARCHIWZOTYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-39-22-12-8-11-21(19-22)32-30(38)33-27-28(36)34(18-17-20-9-2-3-10-20)25-15-6-7-16-26(25)35(29(27)37)24-14-5-4-13-23(24)31/h4-8,11-16,19-20,27H,2-3,9-10,17-18H2,1H3,(H2,32,33,38).

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

1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 546.67 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 10554602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).