(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18N4O2 — CID 50967398

IUPAC(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(Cc3nc(-c4ccccc4)n[nH]3)C(=O)C1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H18N4O2/c1-19-13-8-7-12(9-13)15(19)17(24)23(18(19)25)10-14-20-16(22-21-14)11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,20,21,22)/t12-,13+,15?,19?/m0/s1
InChIKeyNEGNNEWQLRALFC-FQAXOGHHSA-N
MW334.38 g/mol
LogP2.17
Rot. Bonds3

About (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 50967398) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID50967398
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(Cc3nc(-c4ccccc4)n[nH]3)C(=O)C1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H18N4O2/c1-19-13-8-7-12(9-13)15(19)17(24)23(18(19)25)10-14-20-16(22-21-14)11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,20,21,22)/t12-,13+,15?,19?/m0/s1
InChIKeyNEGNNEWQLRALFC-FQAXOGHHSA-N
XLogP2.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 50967398) is (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC12C(=O)N(Cc3nc(-c4ccccc4)n[nH]3)C(=O)C1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is NEGNNEWQLRALFC-FQAXOGHHSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-19-13-8-7-12(9-13)15(19)17(24)23(18(19)25)10-14-20-16(22-21-14)11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,20,21,22)/t12-,13+,15?,19?/m0/s1.
What are the key properties of (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 334.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 50967398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).