(14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C20H19N3O2 — CID 95129418

IUPAC(14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1ccccc1/C=C/[C@@H]1CC(=O)NCc2nc3ccccn3c21
InChIInChI=1S/C20H19N3O2/c1-25-17-7-3-2-6-14(17)9-10-15-12-19(24)21-13-16-20(15)23-11-5-4-8-18(23)22-16/h2-11,15H,12-13H2,1H3,(H,21,24)/b10-9+/t15-/m1/s1
InChIKeyYFJBZHJPWHTAIC-BOLDSZDNSA-N
MW333.39 g/mol
LogP3.16
Rot. Bonds3

About (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

(14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 95129418) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name(14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID95129418
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1ccccc1/C=C/[C@@H]1CC(=O)NCc2nc3ccccn3c21
InChIInChI=1S/C20H19N3O2/c1-25-17-7-3-2-6-14(17)9-10-15-12-19(24)21-13-16-20(15)23-11-5-4-8-18(23)22-16/h2-11,15H,12-13H2,1H3,(H,21,24)/b10-9+/t15-/m1/s1
InChIKeyYFJBZHJPWHTAIC-BOLDSZDNSA-N
XLogP3.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one with MolForge

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Related Compounds

(14R)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95123035
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50960349
14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50951377
(14R)-14-(5-chloro-2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95143649
(14S)-14-(6-methoxy-3-pyridinyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120911
14-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 56863575
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95132771
14-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50969776
14-(5-cyclohexyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50957537
(14R)-14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95147653
(2R)-2-[(E)-2-(2-methoxyphenyl)ethenyl]oxirane
CID 24806595
(14S)-14-(4-chloro-1-methylindazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95124777

Frequently Asked Questions

What is the IUPAC name of (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 95129418) is (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is COc1ccccc1/C=C/[C@@H]1CC(=O)NCc2nc3ccccn3c21.
What is the InChIKey of (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is YFJBZHJPWHTAIC-BOLDSZDNSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-25-17-7-3-2-6-14(17)9-10-15-12-19(24)21-13-16-20(15)23-11-5-4-8-18(23)22-16/h2-11,15H,12-13H2,1H3,(H,21,24)/b10-9+/t15-/m1/s1.
What are the key properties of (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
(14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 333.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[(E)-2-(2-methoxyphenyl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 95129418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).