2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C21H14ClN3O3 — CID 2880306

IUPAC2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C21H14ClN3O3/c1-25-19-16(20(27)24-21(25)28)14(10-6-8-11(22)9-7-10)15-17(23-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,23H,1H3,(H,24,27,28)
InChIKeyLCKSDRSHPZMNIW-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.89
Rot. Bonds1

About 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 2880306) has the molecular formula C21H14ClN3O3 and a molecular weight of 391.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID2880306
Molecular FormulaC21H14ClN3O3
Molecular Weight391.81 g/mol
Exact Mass391.07
IUPAC Name2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C21H14ClN3O3/c1-25-19-16(20(27)24-21(25)28)14(10-6-8-11(22)9-7-10)15-17(23-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,23H,1H3,(H,24,27,28)
InChIKeyLCKSDRSHPZMNIW-UHFFFAOYSA-N
XLogP2.89
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 2880306) is 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is LCKSDRSHPZMNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3/c1-25-19-16(20(27)24-21(25)28)14(10-6-8-11(22)9-7-10)15-17(23-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,23H,1H3,(H,24,27,28).
What are the key properties of 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 391.81 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 2880306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).