tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride

C37H40Cl2F2N4O9 — CID 159197154

IUPACtert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride
SMILESCC(C)(C)OC(=O)N1CCn2ccc3cc(F)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)OC(C)(C)C)CC2.O=C(Cl)C(=O)Cl
InChIInChI=1S/C19H21FN2O5.C16H19FN2O2.C2Cl2O2/c1-19(2,3)27-18(25)22-6-5-21-10-14(16(23)17(24)26-4)13-8-12(20)7-11(9-22)15(13)21;1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;3-1(5)2(4)6/h7-8,10H,5-6,9H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;
InChIKeyKOURCLXVJLQFHY-UHFFFAOYSA-N
MW793.65 g/mol
LogP6.94
Rot. Bonds3

About tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride

tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride (PubChem CID 159197154) has the molecular formula C37H40Cl2F2N4O9 and a molecular weight of 793.65 g/mol. Its IUPAC name is tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride.

Molecular Properties

Compound Nametert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride
PubChem CID159197154
Molecular FormulaC37H40Cl2F2N4O9
Molecular Weight793.65 g/mol
Exact Mass792.21
IUPAC Nametert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride
SMILESCC(C)(C)OC(=O)N1CCn2ccc3cc(F)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)OC(C)(C)C)CC2.O=C(Cl)C(=O)Cl
InChIInChI=1S/C19H21FN2O5.C16H19FN2O2.C2Cl2O2/c1-19(2,3)27-18(25)22-6-5-21-10-14(16(23)17(24)26-4)13-8-12(20)7-11(9-22)15(13)21;1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;3-1(5)2(4)6/h7-8,10H,5-6,9H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;
InChIKeyKOURCLXVJLQFHY-UHFFFAOYSA-N
XLogP6.94
TPSA146.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
The IUPAC name of tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride (CID 159197154) is tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride.
What is the SMILES notation for tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
The canonical SMILES for tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride is CC(C)(C)OC(=O)N1CCn2ccc3cc(F)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)OC(C)(C)C)CC2.O=C(Cl)C(=O)Cl.
What is the InChIKey of tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
The InChIKey is KOURCLXVJLQFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5.C16H19FN2O2.C2Cl2O2/c1-19(2,3)27-18(25)22-6-5-21-10-14(16(23)17(24)26-4)13-8-12(20)7-11(9-22)15(13)21;1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;3-1(5)2(4)6/h7-8,10H,5-6,9H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;.
What are the key properties of tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride has a molecular weight of 793.65 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-fluoro-3-(2-methoxy-2-oxoacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride is sourced from PubChem (CID 159197154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).