(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H15N3O2 — CID 68547482

IUPAC(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3[nH]ncc3c1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H15N3O2/c21-16-14-9-1-2-10(4-3-9)15(14)17(22)20(16)12-5-6-13-11(7-12)8-18-19-13/h1-2,5-10,14-15H,3-4H2,(H,18,19)/t9-,10+,14-,15+
InChIKeySVQCKDUZYRNXBU-LMHVJCSRSA-N
MW293.33 g/mol
LogP2.26
Rot. Bonds1

About (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68547482) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68547482
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3[nH]ncc3c1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H15N3O2/c21-16-14-9-1-2-10(4-3-9)15(14)17(22)20(16)12-5-6-13-11(7-12)8-18-19-13/h1-2,5-10,14-15H,3-4H2,(H,18,19)/t9-,10+,14-,15+
InChIKeySVQCKDUZYRNXBU-LMHVJCSRSA-N
XLogP2.26
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68544985
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
6-(4-hydroxyphenyl)-3-(1H-indazol-5-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 69179636
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
2-chloro-5-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 11880276
[1-(1H-indazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682542
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68547482) is (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc3[nH]ncc3c1)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SVQCKDUZYRNXBU-LMHVJCSRSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-16-14-9-1-2-10(4-3-9)15(14)17(22)20(16)12-5-6-13-11(7-12)8-18-19-13/h1-2,5-10,14-15H,3-4H2,(H,18,19)/t9-,10+,14-,15+.
What are the key properties of (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 293.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68547482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).