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

C21H20F2N4O4 — CID 72946765

IUPAC13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CC3CC3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C21H20F2N4O4/c1-30-13-6-14(31-2)17(23)19(16(13)22)27-9-11-7-24-20-12(5-15(28)25-20)18(11)26(21(27)29)8-10-3-4-10/h6-7,10H,3-5,8-9H2,1-2H3,(H,24,25,28)
InChIKeyYKVCPGLYXSLOHD-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.23
Rot. Bonds5

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

13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 72946765) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.

Molecular Properties

Compound Name13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID72946765
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CC3CC3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C21H20F2N4O4/c1-30-13-6-14(31-2)17(23)19(16(13)22)27-9-11-7-24-20-12(5-15(28)25-20)18(11)26(21(27)29)8-10-3-4-10/h6-7,10H,3-5,8-9H2,1-2H3,(H,24,25,28)
InChIKeyYKVCPGLYXSLOHD-UHFFFAOYSA-N
XLogP3.23
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 86705611
CID 86705611
CID 86705635
CID 86705635
CID 86705636
CID 86705636
CID 90030816
CID 90030816
CID 90051100
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CID 164612498
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CID 164618305
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CID 164618827

Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The IUPAC name of 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 72946765) is 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.
What is the SMILES notation for 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The canonical SMILES for 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CC3CC3)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is YKVCPGLYXSLOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-30-13-6-14(31-2)17(23)19(16(13)22)27-9-11-7-24-20-12(5-15(28)25-20)18(11)26(21(27)29)8-10-3-4-10/h6-7,10H,3-5,8-9H2,1-2H3,(H,24,25,28).
What are the key properties of 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 430.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 72946765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).