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

C21H19N7O3 — CID 136831092

IUPAC(8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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(-c4ccc(C)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1OC
InChIInChI=1S/C21H19N7O3/c1-11-4-6-12(7-5-11)17-16-18(20(29)24-23-17)22-21-25-26-27-28(21)19(16)13-8-9-14(30-2)15(10-13)31-3/h4-10,19H,1-3H3,(H,24,29)(H,22,25,27)/t19-/m1/s1
InChIKeyUPYLAOQRSRIZDX-LJQANCHMSA-N
MW417.43 g/mol
LogP2.44
Rot. Bonds4

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

(8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 136831092) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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(8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID136831092
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name(8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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(-c4ccc(C)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1OC
InChIInChI=1S/C21H19N7O3/c1-11-4-6-12(7-5-11)17-16-18(20(29)24-23-17)22-21-25-26-27-28(21)19(16)13-8-9-14(30-2)15(10-13)31-3/h4-10,19H,1-3H3,(H,24,29)(H,22,25,27)/t19-/m1/s1
InChIKeyUPYLAOQRSRIZDX-LJQANCHMSA-N
XLogP2.44
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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

8,10-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
(8S)-8-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831320
(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
(8S)-8-(3-bromophenyl)-10-(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 137157648
8-(4-ethoxyphenyl)-10-(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 135715357
(8S)-8-(3-hydroxyphenyl)-10-(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 135957203
(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-(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
(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
(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
(8S)-8,10-bis(4-bromophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157658

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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 (8R)-8-(3,4-dimethoxyphenyl)-10-(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 136831092) is (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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 (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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 (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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(-c4ccc(C)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1OC.
What is the InChIKey of (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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 UPYLAOQRSRIZDX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-11-4-6-12(7-5-11)17-16-18(20(29)24-23-17)22-21-25-26-27-28(21)19(16)13-8-9-14(30-2)15(10-13)31-3/h4-10,19H,1-3H3,(H,24,29)(H,22,25,27)/t19-/m1/s1.
What are the key properties of (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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 417.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3,4-dimethoxyphenyl)-10-(4-methylphenyl)-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 136831092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).