ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate

C16H19FN2O2 — CID 146439186

IUPACethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate
SMILESCCOC(=O)C1=NN=C(Cc2ccccc2F)CCC1C
InChIInChI=1S/C16H19FN2O2/c1-3-21-16(20)15-11(2)8-9-13(18-19-15)10-12-6-4-5-7-14(12)17/h4-7,11H,3,8-10H2,1-2H3
InChIKeyLULHZTUZOLSIIQ-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.16
Rot. Bonds4

About ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate

ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate (PubChem CID 146439186) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate
PubChem CID146439186
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nameethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate
SMILESCCOC(=O)C1=NN=C(Cc2ccccc2F)CCC1C
InChIInChI=1S/C16H19FN2O2/c1-3-21-16(20)15-11(2)8-9-13(18-19-15)10-12-6-4-5-7-14(12)17/h4-7,11H,3,8-10H2,1-2H3
InChIKeyLULHZTUZOLSIIQ-UHFFFAOYSA-N
XLogP3.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate 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 ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate?
The IUPAC name of ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate (CID 146439186) is ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate?
The canonical SMILES for ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate is CCOC(=O)C1=NN=C(Cc2ccccc2F)CCC1C.
What is the InChIKey of ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate?
The InChIKey is LULHZTUZOLSIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-3-21-16(20)15-11(2)8-9-13(18-19-15)10-12-6-4-5-7-14(12)17/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate?
ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydro-4H-diazepine-3-carboxylate is sourced from PubChem (CID 146439186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).