(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

C15H12ClN5O2 — CID 135898236

IUPAC(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
SMILESCc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C15H12ClN5O2/c1-6-9-10(7-2-4-8(16)5-3-7)11-12(17-13(9)21-20-6)18-15(23)19-14(11)22/h2-5,10H,1H3,(H4,17,18,19,20,21,22,23)/t10-/m0/s1
InChIKeyGLYRGUWRAQGRSG-JTQLQIEISA-N
MW329.75 g/mol
LogP1.99
Rot. Bonds1

About (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

(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 (PubChem CID 135898236) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135898236
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name(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
SMILESCc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C15H12ClN5O2/c1-6-9-10(7-2-4-8(16)5-3-7)11-12(17-13(9)21-20-6)18-15(23)19-14(11)22/h2-5,10H,1H3,(H4,17,18,19,20,21,22,23)/t10-/m0/s1
InChIKeyGLYRGUWRAQGRSG-JTQLQIEISA-N
XLogP1.99
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137193910
4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol
CID 137178180
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737
8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178188
(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
8-(2,4-dichlorophenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178184
(4S,7R)-4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135913484
4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135646151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of (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?
The InChIKey is GLYRGUWRAQGRSG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-6-9-10(7-2-4-8(16)5-3-7)11-12(17-13(9)21-20-6)18-15(23)19-14(11)22/h2-5,10H,1H3,(H4,17,18,19,20,21,22,23)/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.75 g/mol, XLogP of 1.99, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135898236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).