1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione

C15H16ClFN2O2 — CID 64961517

IUPAC1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(c2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C15H16ClFN2O2/c1-15(9-2-3-9)14(21)19(7-6-13(20)18-15)12-5-4-10(17)8-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,20)
InChIKeyXCXZKHLTSWHVPJ-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.50
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione

1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64961517) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64961517
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(c2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C15H16ClFN2O2/c1-15(9-2-3-9)14(21)19(7-6-13(20)18-15)12-5-4-10(17)8-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,20)
InChIKeyXCXZKHLTSWHVPJ-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (CID 64961517) is 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(c2ccc(F)cc2Cl)C1=O.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is XCXZKHLTSWHVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-15(9-2-3-9)14(21)19(7-6-13(20)18-15)12-5-4-10(17)8-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,20).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 310.76 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).