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

C22H20FN7O — CID 136822629

IUPAC(8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C22H20FN7O/c1-22(2,3)14-8-4-13(5-9-14)19-16-17(12-6-10-15(23)11-7-12)25-26-20(31)18(16)24-21-27-28-29-30(19)21/h4-11,19H,1-3H3,(H,26,31)(H,24,27,29)/t19-/m1/s1
InChIKeyVRWFPBQYYPBSCR-LJQANCHMSA-N
MW417.45 g/mol
LogP3.55
Rot. Bonds2

About (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 136822629) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID136822629
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name(8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C22H20FN7O/c1-22(2,3)14-8-4-13(5-9-14)19-16-17(12-6-10-15(23)11-7-12)25-26-20(31)18(16)24-21-27-28-29-30(19)21/h4-11,19H,1-3H3,(H,26,31)(H,24,27,29)/t19-/m1/s1
InChIKeyVRWFPBQYYPBSCR-LJQANCHMSA-N
XLogP3.55
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-chlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822637
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
8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715387
10-(4-ethoxyphenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135648782
(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
(8R)-8-(4-tert-butylphenyl)-10-(furan-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 136831359
(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076296
(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
(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
10-(4-bromophenyl)-8-(4-ethylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715437
(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

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 136822629) is (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is CC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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 VRWFPBQYYPBSCR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-22(2,3)14-8-4-13(5-9-14)19-16-17(12-6-10-15(23)11-7-12)25-26-20(31)18(16)24-21-27-28-29-30(19)21/h4-11,19H,1-3H3,(H,26,31)(H,24,27,29)/t19-/m1/s1.
What are the key properties of (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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-tert-butylphenyl)-10-(4-fluorophenyl)-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 417.45 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-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 136822629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).