dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate

C24H15FN4O6 — CID 66506741

IUPACdimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3cnc4n[nH]c(-c5ccc(F)cc5)c4c3C2=O)c1
InChIInChI=1S/C24H15FN4O6/c1-34-23(32)12-7-13(24(33)35-2)9-15(8-12)29-21(30)16-10-26-20-18(17(16)22(29)31)19(27-28-20)11-3-5-14(25)6-4-11/h3-10H,1-2H3,(H,26,27,28)
InChIKeyLHSVBKSSRWLANP-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.14
Rot. Bonds4

About dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate (PubChem CID 66506741) has the molecular formula C24H15FN4O6 and a molecular weight of 474.40 g/mol. Its IUPAC name is dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate
PubChem CID66506741
Molecular FormulaC24H15FN4O6
Molecular Weight474.40 g/mol
Exact Mass474.10
IUPAC Namedimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3cnc4n[nH]c(-c5ccc(F)cc5)c4c3C2=O)c1
InChIInChI=1S/C24H15FN4O6/c1-34-23(32)12-7-13(24(33)35-2)9-15(8-12)29-21(30)16-10-26-20-18(17(16)22(29)31)19(27-28-20)11-3-5-14(25)6-4-11/h3-10H,1-2H3,(H,26,27,28)
InChIKeyLHSVBKSSRWLANP-UHFFFAOYSA-N
XLogP3.14
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506934
11-(4-methylphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66507018
dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate
CID 66506292
11-(2-methoxyphenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506712
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506841
3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506849
methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 5-(4-fluorophenyl)-1-(5-methoxycarbonyl-2-pyridinyl)-6-oxopyridine-3-carboxylate
CID 67337653
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate (CID 66506741) is dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3cnc4n[nH]c(-c5ccc(F)cc5)c4c3C2=O)c1.
What is the InChIKey of dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate?
The InChIKey is LHSVBKSSRWLANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4O6/c1-34-23(32)12-7-13(24(33)35-2)9-15(8-12)29-21(30)16-10-26-20-18(17(16)22(29)31)19(27-28-20)11-3-5-14(25)6-4-11/h3-10H,1-2H3,(H,26,27,28).
What are the key properties of dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate has a molecular weight of 474.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 66506741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).