(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

C20H15N7O2 — CID 137076272

IUPAC(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
SMILESO=c1[nH]nc(/C=C/c2ccccc2)c2c1Nc1nnnn1[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C20H15N7O2/c28-14-9-7-13(8-10-14)18-16-15(11-6-12-4-2-1-3-5-12)22-23-19(29)17(16)21-20-24-25-26-27(18)20/h1-11,18,28H,(H,23,29)(H,21,24,26)/b11-6+/t18-/m1/s1
InChIKeyLOPHLCCNTYOUMN-PMQIGOLDSA-N
MW385.39 g/mol
LogP2.33
Rot. Bonds3

About (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

(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 (PubChem CID 137076272) has the molecular formula C20H15N7O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137076272
Molecular FormulaC20H15N7O2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(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
SMILESO=c1[nH]nc(/C=C/c2ccccc2)c2c1Nc1nnnn1[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C20H15N7O2/c28-14-9-7-13(8-10-14)18-16-15(11-6-12-4-2-1-3-5-12)22-23-19(29)17(16)21-20-24-25-26-27(18)20/h1-11,18,28H,(H,23,29)(H,21,24,26)/b11-6+/t18-/m1/s1
InChIKeyLOPHLCCNTYOUMN-PMQIGOLDSA-N
XLogP2.33
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(8R)-10-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157671
8-(4-bromophenyl)-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 135715314
(8R)-10-(4-chlorophenyl)-8-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831122
8-(4-ethylphenyl)-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 135715315
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-bromophenyl)-10-methyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137145793
(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
(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-(3-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157664
10-phenyl-8-pyridin-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 135715329

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1[nH]nc(/C=C/c2ccccc2)c2c1Nc1nnnn1[C@@H]2c1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is LOPHLCCNTYOUMN-PMQIGOLDSA-N. The full InChI is InChI=1S/C20H15N7O2/c28-14-9-7-13(8-10-14)18-16-15(11-6-12-4-2-1-3-5-12)22-23-19(29)17(16)21-20-24-25-26-27(18)20/h1-11,18,28H,(H,23,29)(H,21,24,26)/b11-6+/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137076272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).