ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate

C18H19FN2O2 — CID 67778368

IUPACethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1C(F)c1ccccc1)C1CCC2C1
InChIInChI=1S/C18H19FN2O2/c1-2-23-18(22)16-14-12-8-9-13(10-12)15(14)20-21(16)17(19)11-6-4-3-5-7-11/h3-7,12-13,17H,2,8-10H2,1H3
InChIKeyKXRUSXCUXLCCSM-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.94
Rot. Bonds4

About ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate

ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate (PubChem CID 67778368) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
PubChem CID67778368
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Nameethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1C(F)c1ccccc1)C1CCC2C1
InChIInChI=1S/C18H19FN2O2/c1-2-23-18(22)16-14-12-8-9-13(10-12)15(14)20-21(16)17(19)11-6-4-3-5-7-11/h3-7,12-13,17H,2,8-10H2,1H3
InChIKeyKXRUSXCUXLCCSM-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
The IUPAC name of ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate (CID 67778368) is ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
The canonical SMILES for ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate is CCOC(=O)c1c2c(nn1C(F)c1ccccc1)C1CCC2C1.
What is the InChIKey of ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
The InChIKey is KXRUSXCUXLCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-2-23-18(22)16-14-12-8-9-13(10-12)15(14)20-21(16)17(19)11-6-4-3-5-7-11/h3-7,12-13,17H,2,8-10H2,1H3.
What are the key properties of ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[fluoro(phenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate is sourced from PubChem (CID 67778368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).