ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

C20H22F2N2O2 — CID 67030041

IUPACethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2(C)C1(C)C
InChIInChI=1S/C20H22F2N2O2/c1-5-26-18(25)16-15-12-8-9-20(4,19(12,2)3)17(15)24(23-16)14-7-6-11(21)10-13(14)22/h6-7,10,12H,5,8-9H2,1-4H3
InChIKeyGYKDHJWTKONMFM-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.50
Rot. Bonds3

About ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 67030041) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID67030041
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Nameethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2(C)C1(C)C
InChIInChI=1S/C20H22F2N2O2/c1-5-26-18(25)16-15-12-8-9-20(4,19(12,2)3)17(15)24(23-16)14-7-6-11(21)10-13(14)22/h6-7,10,12H,5,8-9H2,1-4H3
InChIKeyGYKDHJWTKONMFM-UHFFFAOYSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 67030041) is ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2(C)C1(C)C.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is GYKDHJWTKONMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-5-26-18(25)16-15-12-8-9-20(4,19(12,2)3)17(15)24(23-16)14-7-6-11(21)10-13(14)22/h6-7,10,12H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 67030041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).