(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione

C23H19N3O2 — CID 177439598

IUPAC(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1/C=C\C=C/C=C(\C1)[C@@H]2c1ccccc1
InChIInChI=1S/C23H19N3O2/c27-22-24(19-13-7-3-8-14-19)23(28)26-21(17-10-4-1-5-11-17)18-12-6-2-9-15-20(16-18)25(22)26/h1-15,20-21H,16H2/b6-2-,15-9-,18-12+/t20-,21+/m1/s1
InChIKeyPTTDZNQZBWQPLJ-BEANWDKTSA-N
MW369.42 g/mol
LogP3.39
Rot. Bonds2

About (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione

(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione (PubChem CID 177439598) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione.

Molecular Properties

Compound Name(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione
PubChem CID177439598
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1/C=C\C=C/C=C(\C1)[C@@H]2c1ccccc1
InChIInChI=1S/C23H19N3O2/c27-22-24(19-13-7-3-8-14-19)23(28)26-21(17-10-4-1-5-11-17)18-12-6-2-9-15-20(16-18)25(22)26/h1-15,20-21H,16H2/b6-2-,15-9-,18-12+/t20-,21+/m1/s1
InChIKeyPTTDZNQZBWQPLJ-BEANWDKTSA-N
XLogP3.39
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione with MolForge

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Related Compounds

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CID 215084
Bicarbamimide, 2-(diphenylmethyl)-3-phenyl-
CID 215086
Bicarbamimide, 2-(alpha-methylphenethyl)-3-phenyl-
CID 24835732
Bicarbamimide, 2-phenethyl-3-phenyl-
CID 215073
Bicarbamimide, 2-phenyl-3-(3-phenylpropyl)-
CID 3065426
Imidazo(1,5-a)pyrazin-3(2H)-one, hexahydro-2-(3-methylphenyl)-7-phenyl-
CID 13266662
2-[3-(Trifluoromethyl)phenyl]tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2h)-dione
CID 186713
(8aR)-7-benzyl-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537045
17-Phenyl-15,17,19-triazapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2844431
11-Phenyl-9,11,13-triazatricyclo[6.5.2.09,13]pentadec-14-ene-10,12-dione
CID 392963
5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, tetrahydro-2-phenyl-
CID 391638

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione?
The IUPAC name of (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione (CID 177439598) is (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione.
What is the SMILES notation for (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione?
The canonical SMILES for (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1/C=C\C=C/C=C(\C1)[C@@H]2c1ccccc1.
What is the InChIKey of (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione?
The InChIKey is PTTDZNQZBWQPLJ-BEANWDKTSA-N. The full InChI is InChI=1S/C23H19N3O2/c27-22-24(19-13-7-3-8-14-19)23(28)26-21(17-10-4-1-5-11-17)18-12-6-2-9-15-20(16-18)25(22)26/h1-15,20-21H,16H2/b6-2-,15-9-,18-12+/t20-,21+/m1/s1.
What are the key properties of (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione?
(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione has a molecular weight of 369.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione is sourced from PubChem (CID 177439598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).