2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C20H21N3O2 — CID 24772067

IUPAC2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2cccc3c2C1CNC3=O
InChIInChI=1S/C20H21N3O2/c21-16(11-13-5-2-1-3-6-13)20(25)23-10-9-14-7-4-8-15-18(14)17(23)12-22-19(15)24/h1-8,16-17H,9-12,21H2,(H,22,24)/t16-,17?/m0/s1
InChIKeyDSLPQDFIYPPIAG-BHWOMJMDSA-N
MW335.41 g/mol
LogP1.43
Rot. Bonds3

About 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772067) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772067
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2cccc3c2C1CNC3=O
InChIInChI=1S/C20H21N3O2/c21-16(11-13-5-2-1-3-6-13)20(25)23-10-9-14-7-4-8-15-18(14)17(23)12-22-19(15)24/h1-8,16-17H,9-12,21H2,(H,22,24)/t16-,17?/m0/s1
InChIKeyDSLPQDFIYPPIAG-BHWOMJMDSA-N
XLogP1.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772067) is 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is N[C@@H](Cc1ccccc1)C(=O)N1CCc2cccc3c2C1CNC3=O.
What is the InChIKey of 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is DSLPQDFIYPPIAG-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-16(11-13-5-2-1-3-6-13)20(25)23-10-9-14-7-4-8-15-18(14)17(23)12-22-19(15)24/h1-8,16-17H,9-12,21H2,(H,22,24)/t16-,17?/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 335.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-phenylpropanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).