11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione

C21H20F2N4O4 — CID 164618305

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)C1(CC1)C(=O)N3
InChIInChI=1S/C21H20F2N4O4/c1-4-26-16-10(8-24-18-13(16)21(5-6-21)19(28)25-18)9-27(20(26)29)17-14(22)11(30-2)7-12(31-3)15(17)23/h7-8H,4-6,9H2,1-3H3,(H,24,25,28)
InChIKeyQCMVOHHNJDEZPX-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.33
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione (PubChem CID 164618305) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione
PubChem CID164618305
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)C1(CC1)C(=O)N3
InChIInChI=1S/C21H20F2N4O4/c1-4-26-16-10(8-24-18-13(16)21(5-6-21)19(28)25-18)9-27(20(26)29)17-14(22)11(30-2)7-12(31-3)15(17)23/h7-8H,4-6,9H2,1-3H3,(H,24,25,28)
InChIKeyQCMVOHHNJDEZPX-UHFFFAOYSA-N
XLogP3.33
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione with MolForge

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Related Compounds

US10131667, Example 59
CID 86705643
US10131667, Example 77
CID 72947402
US10131667, Example 37
CID 86705611
US10131667, Example 49
CID 86705636
US10131667, Example 122
CID 90030816
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
CID 164612498
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-(2-morpholin-4-ylethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
CID 164618827
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-1',13-dimethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,4'-piperidine]-4,12-dione
CID 164624773
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
CID 164629041
US10131667, Example 81
CID 72946560
US10131667, Example 48
CID 72946764
US10131667, Example 50
CID 72946765

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione (CID 164618305) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)C1(CC1)C(=O)N3.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione?
The InChIKey is QCMVOHHNJDEZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-4-26-16-10(8-24-18-13(16)21(5-6-21)19(28)25-18)9-27(20(26)29)17-14(22)11(30-2)7-12(31-3)15(17)23/h7-8H,4-6,9H2,1-3H3,(H,24,25,28).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione has a molecular weight of 430.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione is sourced from PubChem (CID 164618305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).