(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C17H19N3O3 — CID 56856747

IUPAC(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C(c1ccccc1)N1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C1
InChIInChI=1S/C17H19N3O3/c21-15(12-5-2-1-3-6-12)18-9-10-20-14(11-18)17(23)19-8-4-7-13(19)16(20)22/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKeyWROICSDOZWXBBV-UONOGXRCSA-N
MW313.36 g/mol
LogP0.34
Rot. Bonds1

About (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56856747) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56856747
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C(c1ccccc1)N1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C1
InChIInChI=1S/C17H19N3O3/c21-15(12-5-2-1-3-6-12)18-9-10-20-14(11-18)17(23)19-8-4-7-13(19)16(20)22/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKeyWROICSDOZWXBBV-UONOGXRCSA-N
XLogP0.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione with MolForge

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Related Compounds

(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462087
7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
3-(4-benzoylpiperazin-1-yl)-1-(oxan-4-yl)piperidin-2-one
CID 75473640
2,8-dioxo-N-propan-2-yl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 73134644
(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 163130137
(8aR)-2-(4-acetylphenyl)-7-benzoyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163175009
(8aR)-7-benzoyl-2-cyclohexyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537010
(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341
(3S,5R,9R)-11-(4-chlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852571
(7S,9aR)-7-benzyl-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852078
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1-benzoylpiperidine-3-carbonyl chloride
CID 15718173

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56856747) is (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C(c1ccccc1)N1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C1.
What is the InChIKey of (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is WROICSDOZWXBBV-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15(12-5-2-1-3-6-12)18-9-10-20-14(11-18)17(23)19-8-4-7-13(19)16(20)22/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1.
What are the key properties of (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 313.36 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56856747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).