(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C18H17N3O3 — CID 124924742

IUPAC(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=CC=C[C@H]21
InChIInChI=1S/C18H17N3O3/c1-2-20-17(23)13-12-9-6-10-19-21(12)15(14(13)18(20)24)16(22)11-7-4-3-5-8-11/h3-10,12-15H,2H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyZCTIBFPHOJLONR-CBBWQLFWSA-N
MW323.35 g/mol
LogP1.10
Rot. Bonds3

About (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 124924742) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID124924742
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=CC=C[C@H]21
InChIInChI=1S/C18H17N3O3/c1-2-20-17(23)13-12-9-6-10-19-21(12)15(14(13)18(20)24)16(22)11-7-4-3-5-8-11/h3-10,12-15H,2H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyZCTIBFPHOJLONR-CBBWQLFWSA-N
XLogP1.10
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7R)-4-(4-acetylphenyl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11905675
(1S,2S,6R,7S)-7-benzoyl-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51900853
(1R,2R,6S,7R)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27787191
[4-[(1R,2R,6S,7R)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 27829318
[4-[(1R,2R,6R,7S)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 6578321
(1S,2R,6S,7S)-7-benzoyl-4-(2,4-dimethylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894747
(1S,2R,6R,7S)-7-benzoyl-4-[2-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100883535
(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831273
(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 98453031
7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796579
(1S,2R,6S,7R)-7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27752068
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3832644

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 124924742) is (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=CC=C[C@H]21.
What is the InChIKey of (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is ZCTIBFPHOJLONR-CBBWQLFWSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-20-17(23)13-12-9-6-10-19-21(12)15(14(13)18(20)24)16(22)11-7-4-3-5-8-11/h3-10,12-15H,2H2,1H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 323.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 124924742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).