(1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H23N3O2 — CID 6545388

About (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6545388) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 6545388
• Molecular Formula: C20H23N3O2
• Molecular Weight: 337.42 g/mol
• Exact Mass: 337.18
• IUPAC Name: (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C20H23N3O2/c21-17(10-14-5-2-1-3-6-14)20(25)22-11-15-9-16(13-22)18-7-4-8-19(24)23(18)12-15/h1-8,15-17H,9-13,21H2/t15-,16+,17-/m0/s1
• InChIKey: QVOWRQXALDMGET-BBWFWOEESA-N
• XLogP: 1.36
• TPSA: 68.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.42
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6545388) is (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QVOWRQXALDMGET-BBWFWOEESA-N. The full InChI is InChI=1S/C20H23N3O2/c21-17(10-14-5-2-1-3-6-14)20(25)22-11-15-9-16(13-22)18-7-4-8-19(24)23(18)12-15/h1-8,15-17H,9-13,21H2/t15-,16+,17-/m0/s1.

What are the key properties of (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 337.42 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6545388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).