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

C20H11Cl2N3O3 — CID 27882278

IUPAC(2R)-2-(3,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESO=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H11Cl2N3O3/c21-11-6-5-8(7-12(11)22)13-14-16(9-3-1-2-4-10(9)17(14)26)23-18-15(13)19(27)25-20(28)24-18/h1-7,13H,(H3,23,24,25,27,28)/t13-/m1/s1
InChIKeyBEMIGXRJYIZZRF-CYBMUJFWSA-N
MW412.23 g/mol
LogP3.54
Rot. Bonds1

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

(2R)-2-(3,4-dichlorophenyl)-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 27882278) has the molecular formula C20H11Cl2N3O3 and a molecular weight of 412.23 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-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 Name(2R)-2-(3,4-dichlorophenyl)-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 CID27882278
Molecular FormulaC20H11Cl2N3O3
Molecular Weight412.23 g/mol
Exact Mass411.02
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESO=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H11Cl2N3O3/c21-11-6-5-8(7-12(11)22)13-14-16(9-3-1-2-4-10(9)17(14)26)23-18-15(13)19(27)25-20(28)24-18/h1-7,13H,(H3,23,24,25,27,28)/t13-/m1/s1
InChIKeyBEMIGXRJYIZZRF-CYBMUJFWSA-N
XLogP3.54
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(3,4-dichlorophenyl)-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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Related Compounds

(2S)-2-phenyl-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 704137
(2S)-2-(4-fluorophenyl)-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 1072417
(2R)-2-(2-chlorophenyl)-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 27882251
2-(4-bromophenyl)-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 4587720
(2R)-2-(4-methylsulfanylphenyl)-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 27882313
(2R)-2-thiophen-3-yl-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 27882256
(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-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 27882218
6-amino-2-(4-chlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524250
3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione
CID 144558561
(2S)-6-amino-2-(4-fluorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135760270
(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 136875087
6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524251

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-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 (2R)-2-(3,4-dichlorophenyl)-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 27882278) is (2R)-2-(3,4-dichlorophenyl)-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 (2R)-2-(3,4-dichlorophenyl)-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 (2R)-2-(3,4-dichlorophenyl)-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 O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-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 BEMIGXRJYIZZRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H11Cl2N3O3/c21-11-6-5-8(7-12(11)22)13-14-16(9-3-1-2-4-10(9)17(14)26)23-18-15(13)19(27)25-20(28)24-18/h1-7,13H,(H3,23,24,25,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
(2R)-2-(3,4-dichlorophenyl)-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 412.23 g/mol, XLogP of 3.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichlorophenyl)-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 27882278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).