(11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C20H21N3O — CID 46886749

IUPAC(11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1C/C=C\c1ccccc1
InChIInChI=1S/C20H21N3O/c1-15-13-23-19-17(10-5-11-18(19)21-20(23)24)14-22(15)12-6-9-16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3,(H,21,24)/b9-6-/t15-/m0/s1
InChIKeyWRLCBOFBNURUFU-AJHXJQRKSA-N
MW319.41 g/mol
LogP3.25
Rot. Bonds3

About (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 46886749) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID46886749
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1C/C=C\c1ccccc1
InChIInChI=1S/C20H21N3O/c1-15-13-23-19-17(10-5-11-18(19)21-20(23)24)14-22(15)12-6-9-16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3,(H,21,24)/b9-6-/t15-/m0/s1
InChIKeyWRLCBOFBNURUFU-AJHXJQRKSA-N
XLogP3.25
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 46886749) is (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is C[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1C/C=C\c1ccccc1.
What is the InChIKey of (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is WRLCBOFBNURUFU-AJHXJQRKSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-13-23-19-17(10-5-11-18(19)21-20(23)24)14-22(15)12-6-9-16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3,(H,21,24)/b9-6-/t15-/m0/s1.
What are the key properties of (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 319.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-methyl-10-[(Z)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 46886749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).