(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

C20H17N7O3 — CID 136831252

IUPAC(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
SMILESCOc1ccc([C@H]2c3c(-c4cccc(OC)c4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H17N7O3/c1-29-13-8-6-11(7-9-13)18-15-16(12-4-3-5-14(10-12)30-2)22-23-19(28)17(15)21-20-24-25-26-27(18)20/h3-10,18H,1-2H3,(H,23,28)(H,21,24,26)/t18-/m0/s1
InChIKeyFKFOYXYTDWPNMX-SFHVURJKSA-N
MW403.40 g/mol
LogP2.14
Rot. Bonds4

About (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

(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 (PubChem CID 136831252) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136831252
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name(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
SMILESCOc1ccc([C@H]2c3c(-c4cccc(OC)c4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H17N7O3/c1-29-13-8-6-11(7-9-13)18-15-16(12-4-3-5-14(10-12)30-2)22-23-19(28)17(15)21-20-24-25-26-27(18)20/h3-10,18H,1-2H3,(H,23,28)(H,21,24,26)/t18-/m0/s1
InChIKeyFKFOYXYTDWPNMX-SFHVURJKSA-N
XLogP2.14
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(8R)-8-(4-ethylphenyl)-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 136831265
(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
(8R)-8-(4-hydroxy-3-methoxyphenyl)-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 136831277
(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
8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135894725
(8S)-10-(4-chlorophenyl)-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 135957215
(8R)-8-(4-methoxyphenyl)-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 137076190
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-(2,4-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-(4-hydroxy-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 137076088
(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076148
8,10-bis(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715334

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2c3c(-c4cccc(OC)c4)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of (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?
The InChIKey is FKFOYXYTDWPNMX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-29-13-8-6-11(7-9-13)18-15-16(12-4-3-5-14(10-12)30-2)22-23-19(28)17(15)21-20-24-25-26-27(18)20/h3-10,18H,1-2H3,(H,23,28)(H,21,24,26)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136831252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).