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

C22H22F2N4O3 — CID 129193168

IUPAC13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C22H22F2N4O3/c1-30-15-9-16(31-2)18(24)20(17(15)23)27-11-12-10-26-21-14(7-8-25-21)19(12)28(22(27)29)13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,25,26)
InChIKeyKEMQFHQCCIVMMM-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.75
Rot. Bonds4

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

13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 129193168) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID129193168
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C22H22F2N4O3/c1-30-15-9-16(31-2)18(24)20(17(15)23)27-11-12-10-26-21-14(7-8-25-21)19(12)28(22(27)29)13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,25,26)
InChIKeyKEMQFHQCCIVMMM-UHFFFAOYSA-N
XLogP4.75
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-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 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 129193168) is 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is KEMQFHQCCIVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-30-15-9-16(31-2)18(24)20(17(15)23)27-11-12-10-26-21-14(7-8-25-21)19(12)28(22(27)29)13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,25,26).
What are the key properties of 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 428.44 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 129193168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).