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

C27H27FN4O3 — CID 10695854

IUPAC1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H27FN4O3/c1-18(2)16-17-31-22-14-8-9-15-23(22)32(21-13-7-6-12-20(21)28)26(34)24(25(31)33)30-27(35)29-19-10-4-3-5-11-19/h3-15,18,24H,16-17H2,1-2H3,(H2,29,30,35)
InChIKeyCYKZHZIOBOPBJQ-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.07
Rot. Bonds6

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

1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10695854) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID10695854
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H27FN4O3/c1-18(2)16-17-31-22-14-8-9-15-23(22)32(21-13-7-6-12-20(21)28)26(34)24(25(31)33)30-27(35)29-19-10-4-3-5-11-19/h3-15,18,24H,16-17H2,1-2H3,(H2,29,30,35)
InChIKeyCYKZHZIOBOPBJQ-UHFFFAOYSA-N
XLogP5.07
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-phenylurea?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10695854) is 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is CYKZHZIOBOPBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-18(2)16-17-31-22-14-8-9-15-23(22)32(21-13-7-6-12-20(21)28)26(34)24(25(31)33)30-27(35)29-19-10-4-3-5-11-19/h3-15,18,24H,16-17H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 474.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylurea is sourced from PubChem (CID 10695854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).