(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione

C18H18N2O2 — CID 146164550

IUPAC(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione
SMILESO=C1[C@H]2CC(CN1Cc1ccccc1)Cn1c2cccc1=O
InChIInChI=1S/C18H18N2O2/c21-17-8-4-7-16-15-9-14(12-20(16)17)11-19(18(15)22)10-13-5-2-1-3-6-13/h1-8,14-15H,9-12H2/t14?,15-/m0/s1
InChIKeyWBPIMDVZVKPRCJ-LOACHALJSA-N
MW294.35 g/mol
LogP1.99
Rot. Bonds2

About (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione

(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione (PubChem CID 146164550) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione.

Molecular Properties

Compound Name(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione
PubChem CID146164550
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione
SMILESO=C1[C@H]2CC(CN1Cc1ccccc1)Cn1c2cccc1=O
InChIInChI=1S/C18H18N2O2/c21-17-8-4-7-16-15-9-14(12-20(16)17)11-19(18(15)22)10-13-5-2-1-3-6-13/h1-8,14-15H,9-12H2/t14?,15-/m0/s1
InChIKeyWBPIMDVZVKPRCJ-LOACHALJSA-N
XLogP1.99
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione?
The IUPAC name of (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione (CID 146164550) is (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione.
What is the SMILES notation for (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione?
The canonical SMILES for (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione is O=C1[C@H]2CC(CN1Cc1ccccc1)Cn1c2cccc1=O.
What is the InChIKey of (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione?
The InChIKey is WBPIMDVZVKPRCJ-LOACHALJSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-17-8-4-7-16-15-9-14(12-20(16)17)11-19(18(15)22)10-13-5-2-1-3-6-13/h1-8,14-15H,9-12H2/t14?,15-/m0/s1.
What are the key properties of (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione?
(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione has a molecular weight of 294.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione is sourced from PubChem (CID 146164550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).