methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

C17H13FN2O3 — CID 59179439

IUPACmethyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nn2ccc3c(c12)CCO3
InChIInChI=1S/C17H13FN2O3/c1-22-17(21)14-15(10-2-4-11(18)5-3-10)19-20-8-6-13-12(16(14)20)7-9-23-13/h2-6,8H,7,9H2,1H3
InChIKeyWNLNZNXNUPQGMI-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.86
Rot. Bonds2

About methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (PubChem CID 59179439) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
PubChem CID59179439
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Namemethyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nn2ccc3c(c12)CCO3
InChIInChI=1S/C17H13FN2O3/c1-22-17(21)14-15(10-2-4-11(18)5-3-10)19-20-8-6-13-12(16(14)20)7-9-23-13/h2-6,8H,7,9H2,1H3
InChIKeyWNLNZNXNUPQGMI-UHFFFAOYSA-N
XLogP2.86
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (CID 59179439) is methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nn2ccc3c(c12)CCO3.
What is the InChIKey of methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The InChIKey is WNLNZNXNUPQGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-22-17(21)14-15(10-2-4-11(18)5-3-10)19-20-8-6-13-12(16(14)20)7-9-23-13/h2-6,8H,7,9H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is sourced from PubChem (CID 59179439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).