3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione

C16H19FN2O2 — CID 64959920

IUPAC3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C)(C3CC3)C2=O)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-10-3-6-13(12(17)9-10)19-8-7-14(20)18-16(2,15(19)21)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,18,20)
InChIKeyDSQVHEYEIWGHLZ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.16
Rot. Bonds2

About 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64959920) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64959920
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C)(C3CC3)C2=O)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-10-3-6-13(12(17)9-10)19-8-7-14(20)18-16(2,15(19)21)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,18,20)
InChIKeyDSQVHEYEIWGHLZ-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64959920) is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione is Cc1ccc(N2CCC(=O)NC(C)(C3CC3)C2=O)c(F)c1.
What is the InChIKey of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is DSQVHEYEIWGHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-10-3-6-13(12(17)9-10)19-8-7-14(20)18-16(2,15(19)21)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,18,20).
What are the key properties of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 290.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).