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

C18H19FN2O2 — CID 67029995

IUPACethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1C1CCC2C1
InChIInChI=1S/C18H19FN2O2/c1-2-23-18(22)16-15-12-5-6-13(9-12)17(15)21(20-16)10-11-3-7-14(19)8-4-11/h3-4,7-8,12-13H,2,5-6,9-10H2,1H3
InChIKeyXVJHLLOUWCQOHA-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.61
Rot. Bonds4

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

ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 67029995) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID67029995
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1C1CCC2C1
InChIInChI=1S/C18H19FN2O2/c1-2-23-18(22)16-15-12-5-6-13(9-12)17(15)21(20-16)10-11-3-7-14(19)8-4-11/h3-4,7-8,12-13H,2,5-6,9-10H2,1H3
InChIKeyXVJHLLOUWCQOHA-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
3-(4-Fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 3894255
ethyl (6Z)-6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 10893800
Ethyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 5203865
Ethyl 1-benzyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82634786
Dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate
CID 102153107
Methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-3-carboxylate
CID 132969492
Methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
CID 132969496
Methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(2-fluorophenyl)pyrazole-3-carboxylate
CID 132969497
Ethyl 1-phenyl-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxylate
CID 12291080
Ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 4579347
(4-tert-butylphenyl)methyl 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
CID 14536090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 67029995) is ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1C1CCC2C1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is XVJHLLOUWCQOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-2-23-18(22)16-15-12-5-6-13(9-12)17(15)21(20-16)10-11-3-7-14(19)8-4-11/h3-4,7-8,12-13H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 67029995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).