5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H18ClN5O3 — CID 53184095

IUPAC5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(C(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cn1
InChIInChI=1S/C22H18ClN5O3/c1-31-20-7-6-13(11-24-20)21(29)27-9-8-17-15(12-27)22(30)28-19(25-17)10-18(26-28)14-4-2-3-5-16(14)23/h2-7,10-11,26H,8-9,12H2,1H3
InChIKeyGAHVZUWVTYHWMR-UHFFFAOYSA-N
MW435.87 g/mol
LogP2.95
Rot. Bonds3

About 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184095) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184095
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(C(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cn1
InChIInChI=1S/C22H18ClN5O3/c1-31-20-7-6-13(11-24-20)21(29)27-9-8-17-15(12-27)22(30)28-19(25-17)10-18(26-28)14-4-2-3-5-16(14)23/h2-7,10-11,26H,8-9,12H2,1H3
InChIKeyGAHVZUWVTYHWMR-UHFFFAOYSA-N
XLogP2.95
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184095) is 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(C(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cn1.
What is the InChIKey of 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is GAHVZUWVTYHWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-31-20-7-6-13(11-24-20)21(29)27-9-8-17-15(12-27)22(30)28-19(25-17)10-18(26-28)14-4-2-3-5-16(14)23/h2-7,10-11,26H,8-9,12H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 435.87 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-11-(6-methoxypyridine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).