11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C21H19Cl2N5O — CID 164585990

IUPAC11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc3[nH]c(C4=CCNCC4)cc3c21
InChIInChI=1S/C21H19Cl2N5O/c1-27-11-28(19-15(22)3-2-4-16(19)23)21(29)14-10-25-20-13(18(14)27)9-17(26-20)12-5-7-24-8-6-12/h2-5,9-10,24H,6-8,11H2,1H3,(H,25,26)
InChIKeyKLIHBXBTJNZKCZ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.30
Rot. Bonds2

About 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 164585990) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

Compound Name11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
PubChem CID164585990
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc3[nH]c(C4=CCNCC4)cc3c21
InChIInChI=1S/C21H19Cl2N5O/c1-27-11-28(19-15(22)3-2-4-16(19)23)21(29)14-10-25-20-13(18(14)27)9-17(26-20)12-5-7-24-8-6-12/h2-5,9-10,24H,6-8,11H2,1H3,(H,25,26)
InChIKeyKLIHBXBTJNZKCZ-UHFFFAOYSA-N
XLogP4.30
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The IUPAC name of 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 164585990) is 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.
What is the SMILES notation for 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The canonical SMILES for 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is CN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc3[nH]c(C4=CCNCC4)cc3c21.
What is the InChIKey of 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The InChIKey is KLIHBXBTJNZKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-27-11-28(19-15(22)3-2-4-16(19)23)21(29)14-10-25-20-13(18(14)27)9-17(26-20)12-5-7-24-8-6-12/h2-5,9-10,24H,6-8,11H2,1H3,(H,25,26).
What are the key properties of 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 428.32 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-dichlorophenyl)-13-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 164585990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).