5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione

C21H20FN3O3 — CID 10833703

IUPAC5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)C(N=C=O)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H20FN3O3/c1-14(2)11-12-24-17-9-5-6-10-18(17)25(16-8-4-3-7-15(16)22)21(28)19(20(24)27)23-13-26/h3-10,14,19H,11-12H2,1-2H3
InChIKeyTUGBMSVNQUFLII-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.59
Rot. Bonds5

About 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione

5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 10833703) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
PubChem CID10833703
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)C(N=C=O)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H20FN3O3/c1-14(2)11-12-24-17-9-5-6-10-18(17)25(16-8-4-3-7-15(16)22)21(28)19(20(24)27)23-13-26/h3-10,14,19H,11-12H2,1-2H3
InChIKeyTUGBMSVNQUFLII-UHFFFAOYSA-N
XLogP3.59
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione (CID 10833703) is 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione is CC(C)CCN1C(=O)C(N=C=O)C(=O)N(c2ccccc2F)c2ccccc21.
What is the InChIKey of 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is TUGBMSVNQUFLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14(2)11-12-24-17-9-5-6-10-18(17)25(16-8-4-3-7-15(16)22)21(28)19(20(24)27)23-13-26/h3-10,14,19H,11-12H2,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 381.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 10833703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).