5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H21ClN4O2 — CID 53183923

IUPAC5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCCC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C20H21ClN4O2/c1-2-3-8-19(26)24-10-9-14-17(12-24)22-18-11-16(23-25(18)20(14)27)13-6-4-5-7-15(13)21/h4-7,11,23H,2-3,8-10,12H2,1H3
InChIKeyQONDVHIQJUFLHD-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.42
Rot. Bonds4

About 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183923) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183923
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCCC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C20H21ClN4O2/c1-2-3-8-19(26)24-10-9-14-17(12-24)22-18-11-16(23-25(18)20(14)27)13-6-4-5-7-15(13)21/h4-7,11,23H,2-3,8-10,12H2,1H3
InChIKeyQONDVHIQJUFLHD-UHFFFAOYSA-N
XLogP3.42
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183923) is 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCCCC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QONDVHIQJUFLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-2-3-8-19(26)24-10-9-14-17(12-24)22-18-11-16(23-25(18)20(14)27)13-6-4-5-7-15(13)21/h4-7,11,23H,2-3,8-10,12H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 384.87 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-pentanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).