(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

C20H13N3O3 — CID 704137

IUPAC(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
SMILESO=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C20H13N3O3/c24-17-12-9-5-4-8-11(12)16-14(17)13(10-6-2-1-3-7-10)15-18(21-16)22-20(26)23-19(15)25/h1-9,13H,(H3,21,22,23,25,26)/t13-/m0/s1
InChIKeySLJSYCVEWCUTDY-ZDUSSCGKSA-N
MW343.34 g/mol
LogP2.23
Rot. Bonds1

About (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

(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 (PubChem CID 704137) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID704137
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name(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
SMILESO=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C20H13N3O3/c24-17-12-9-5-4-8-11(12)16-14(17)13(10-6-2-1-3-7-10)15-18(21-16)22-20(26)23-19(15)25/h1-9,13H,(H3,21,22,23,25,26)/t13-/m0/s1
InChIKeySLJSYCVEWCUTDY-ZDUSSCGKSA-N
XLogP2.23
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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
(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
(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
7-ethyl-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 3164999
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccccc2)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is SLJSYCVEWCUTDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-17-12-9-5-4-8-11(12)16-14(17)13(10-6-2-1-3-7-10)15-18(21-16)22-20(26)23-19(15)25/h1-9,13H,(H3,21,22,23,25,26)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 704137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).