(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C22H19N7O3 — CID 137076254

IUPAC(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1ccc([C@@H]2c3c(/C=C/c4ccccc4)n[nH]c(=O)c3Nc3nnnn32)c(OC)c1
InChIInChI=1S/C22H19N7O3/c1-31-14-9-10-15(17(12-14)32-2)20-18-16(11-8-13-6-4-3-5-7-13)24-25-21(30)19(18)23-22-26-27-28-29(20)22/h3-12,20H,1-2H3,(H,25,30)(H,23,26,28)/b11-8+/t20-/m1/s1
InChIKeyQZYRYYQUBYXPOD-OJLWIZQOSA-N
MW429.44 g/mol
LogP2.64
Rot. Bonds5

About (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137076254) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137076254
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1ccc([C@@H]2c3c(/C=C/c4ccccc4)n[nH]c(=O)c3Nc3nnnn32)c(OC)c1
InChIInChI=1S/C22H19N7O3/c1-31-14-9-10-15(17(12-14)32-2)20-18-16(11-8-13-6-4-3-5-7-13)24-25-21(30)19(18)23-22-26-27-28-29(20)22/h3-12,20H,1-2H3,(H,25,30)(H,23,26,28)/b11-8+/t20-/m1/s1
InChIKeyQZYRYYQUBYXPOD-OJLWIZQOSA-N
XLogP2.64
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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Related Compounds

8-(2,4-dimethoxyphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715319
(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076231
(8R)-8-(2,4-dimethoxyphenyl)-10-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831186
(8R)-8-(2,4-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831394
(8R)-8-(4-hydroxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076272
(8R)-8-(2-chlorophenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135920811
(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831395
(8R)-8-(3-methoxyphenyl)-10-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831169
(8S)-10-(3-methoxyphenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831252
(8S)-10-(2,4-dichlorophenyl)-8-(2,5-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076300
(8R)-8-(2,5-dimethoxyphenyl)-10-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076117
(8S)-10-(3,4-dimethoxyphenyl)-8-(2-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831311

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137076254) is (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is COc1ccc([C@@H]2c3c(/C=C/c4ccccc4)n[nH]c(=O)c3Nc3nnnn32)c(OC)c1.
What is the InChIKey of (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is QZYRYYQUBYXPOD-OJLWIZQOSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-31-14-9-10-15(17(12-14)32-2)20-18-16(11-8-13-6-4-3-5-7-13)24-25-21(30)19(18)23-22-26-27-28-29(20)22/h3-12,20H,1-2H3,(H,25,30)(H,23,26,28)/b11-8+/t20-/m1/s1.
What are the key properties of (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 429.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 137076254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).