6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione

C20H14ClN5O2 — CID 135633520

IUPAC6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1)c1c(n[nH]c1-c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H14ClN5O2/c21-12-8-6-11(7-9-12)16-14-13(10-4-2-1-3-5-10)15-17(22-18(14)26-25-16)23-20(28)24-19(15)27/h1-9,13H,(H4,22,23,24,25,26,27,28)
InChIKeyGXUSUORXGSQKCH-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.34
Rot. Bonds2

About 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione

6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione (PubChem CID 135633520) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
PubChem CID135633520
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC Name6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1)c1c(n[nH]c1-c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H14ClN5O2/c21-12-8-6-11(7-9-12)16-14-13(10-4-2-1-3-5-10)15-17(22-18(14)26-25-16)23-20(28)24-19(15)27/h1-9,13H,(H4,22,23,24,25,26,27,28)
InChIKeyGXUSUORXGSQKCH-UHFFFAOYSA-N
XLogP3.34
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione with MolForge

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Related Compounds

(8S)-8-(4-chlorophenyl)-6-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135898236
3,4-bis(4-chlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621383
8-(3-hydroxyphenyl)-6-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135634419
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915567
(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136718297
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135620687
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621381
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737
(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
4-(4-methylphenyl)-3-phenyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135833495
(4R)-4-(2-chlorophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135577812

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
The IUPAC name of 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione (CID 135633520) is 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
The canonical SMILES for 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione is O=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1)c1c(n[nH]c1-c1ccc(Cl)cc1)N2.
What is the InChIKey of 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
The InChIKey is GXUSUORXGSQKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c21-12-8-6-11(7-9-12)16-14-13(10-4-2-1-3-5-10)15-17(22-18(14)26-25-16)23-20(28)24-19(15)27/h1-9,13H,(H4,22,23,24,25,26,27,28).
What are the key properties of 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione has a molecular weight of 391.82 g/mol, XLogP of 3.34, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione is sourced from PubChem (CID 135633520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).