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

C29H29FN4O3 — CID 10767708

IUPAC1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIInChI=1S/C29H29FN4O3/c30-22-14-6-7-15-23(22)34-25-17-9-8-16-24(25)33(19-18-20-10-4-5-11-20)27(35)26(28(34)36)32-29(37)31-21-12-2-1-3-13-21/h1-3,6-9,12-17,20,26H,4-5,10-11,18-19H2,(H2,31,32,37)
InChIKeyLCHUVBRBWHZIGO-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.61
Rot. Bonds6

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

1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10767708) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID10767708
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIInChI=1S/C29H29FN4O3/c30-22-14-6-7-15-23(22)34-25-17-9-8-16-24(25)33(19-18-20-10-4-5-11-20)27(35)26(28(34)36)32-29(37)31-21-12-2-1-3-13-21/h1-3,6-9,12-17,20,26H,4-5,10-11,18-19H2,(H2,31,32,37)
InChIKeyLCHUVBRBWHZIGO-UHFFFAOYSA-N
XLogP5.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.61
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-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10767708) is 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O.
What is the InChIKey of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is LCHUVBRBWHZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c30-22-14-6-7-15-23(22)34-25-17-9-8-16-24(25)33(19-18-20-10-4-5-11-20)27(35)26(28(34)36)32-29(37)31-21-12-2-1-3-13-21/h1-3,6-9,12-17,20,26H,4-5,10-11,18-19H2,(H2,31,32,37).
What are the key properties of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 500.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylurea is sourced from PubChem (CID 10767708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).