11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C19H18F2N4O3 — CID 86705635

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C19H18F2N4O3/c1-4-24-16-10(8-23-18-11(16)5-6-22-18)9-25(19(24)26)17-14(20)12(27-2)7-13(28-3)15(17)21/h5-8H,4,9H2,1-3H3,(H,22,23)
InChIKeyKIWINHVVYMEIQW-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.82
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705635) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705635
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C19H18F2N4O3/c1-4-24-16-10(8-23-18-11(16)5-6-22-18)9-25(19(24)26)17-14(20)12(27-2)7-13(28-3)15(17)21/h5-8H,4,9H2,1-3H3,(H,22,23)
InChIKeyKIWINHVVYMEIQW-UHFFFAOYSA-N
XLogP3.82
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705635) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ccc3c21.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is KIWINHVVYMEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-4-24-16-10(8-23-18-11(16)5-6-22-18)9-25(19(24)26)17-14(20)12(27-2)7-13(28-3)15(17)21/h5-8H,4,9H2,1-3H3,(H,22,23).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 388.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).