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

C22H16ClN3O3 — CID 3165021

IUPAC2-(3-chlorophenyl)-7-ethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C22H16ClN3O3/c1-2-26-20-17(21(28)25-22(26)29)15(11-6-5-7-12(23)10-11)16-18(24-20)13-8-3-4-9-14(13)19(16)27/h3-10,15,24H,2H2,1H3,(H,25,28,29)
InChIKeyCNPCTLLENUOEAJ-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.37
Rot. Bonds2

About 2-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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 3165021) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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 CID3165021
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name2-(3-chlorophenyl)-7-ethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C22H16ClN3O3/c1-2-26-20-17(21(28)25-22(26)29)15(11-6-5-7-12(23)10-11)16-18(24-20)13-8-3-4-9-14(13)19(16)27/h3-10,15,24H,2H2,1H3,(H,25,28,29)
InChIKeyCNPCTLLENUOEAJ-UHFFFAOYSA-N
XLogP3.37
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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 3165021) is 2-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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 CCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 2-(3-chlorophenyl)-7-ethyl-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 CNPCTLLENUOEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-2-26-20-17(21(28)25-22(26)29)15(11-6-5-7-12(23)10-11)16-18(24-20)13-8-3-4-9-14(13)19(16)27/h3-10,15,24H,2H2,1H3,(H,25,28,29).
What are the key properties of 2-(3-chlorophenyl)-7-ethyl-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-(3-chlorophenyl)-7-ethyl-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 405.84 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-ethyl-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 3165021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).