phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate

C28H28FN3O4 — CID 10791205

IUPACphenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C28H28FN3O4/c1-28(2,3)17-18-31-22-15-9-10-16-23(22)32(21-14-8-7-13-20(21)29)26(34)24(25(31)33)30-27(35)36-19-11-5-4-6-12-19/h4-16,24H,17-18H2,1-3H3,(H,30,35)
InChIKeyZMJUPHZXOROMGT-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.43
Rot. Bonds5

About phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate

phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 10791205) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate
PubChem CID10791205
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Namephenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C28H28FN3O4/c1-28(2,3)17-18-31-22-15-9-10-16-23(22)32(21-14-8-7-13-20(21)29)26(34)24(25(31)33)30-27(35)36-19-11-5-4-6-12-19/h4-16,24H,17-18H2,1-3H3,(H,30,35)
InChIKeyZMJUPHZXOROMGT-UHFFFAOYSA-N
XLogP5.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate (CID 10791205) is phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate is CC(C)(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21.
What is the InChIKey of phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is ZMJUPHZXOROMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-28(2,3)17-18-31-22-15-9-10-16-23(22)32(21-14-8-7-13-20(21)29)26(34)24(25(31)33)30-27(35)36-19-11-5-4-6-12-19/h4-16,24H,17-18H2,1-3H3,(H,30,35).
What are the key properties of phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 489.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10791205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).