4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione

C19H14N6O2 — CID 70023929

IUPAC4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
SMILESO=C1C2=C3CCC(C3)N2C(=O)N1c1ccc(-c2nn[nH]n2)c2ccccc12
InChIInChI=1S/C19H14N6O2/c26-18-16-10-5-6-11(9-10)24(16)19(27)25(18)15-8-7-14(17-20-22-23-21-17)12-3-1-2-4-13(12)15/h1-4,7-8,11H,5-6,9H2,(H,20,21,22,23)
InChIKeyMZSFHXQWKYQPHY-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.61
Rot. Bonds2

About 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione

4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione (PubChem CID 70023929) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
PubChem CID70023929
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
SMILESO=C1C2=C3CCC(C3)N2C(=O)N1c1ccc(-c2nn[nH]n2)c2ccccc12
InChIInChI=1S/C19H14N6O2/c26-18-16-10-5-6-11(9-10)24(16)19(27)25(18)15-8-7-14(17-20-22-23-21-17)12-3-1-2-4-13(12)15/h1-4,7-8,11H,5-6,9H2,(H,20,21,22,23)
InChIKeyMZSFHXQWKYQPHY-UHFFFAOYSA-N
XLogP2.61
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
The IUPAC name of 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione (CID 70023929) is 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione.
What is the SMILES notation for 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
The canonical SMILES for 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione is O=C1C2=C3CCC(C3)N2C(=O)N1c1ccc(-c2nn[nH]n2)c2ccccc12.
What is the InChIKey of 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
The InChIKey is MZSFHXQWKYQPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2/c26-18-16-10-5-6-11(9-10)24(16)19(27)25(18)15-8-7-14(17-20-22-23-21-17)12-3-1-2-4-13(12)15/h1-4,7-8,11H,5-6,9H2,(H,20,21,22,23).
What are the key properties of 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione has a molecular weight of 358.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione is sourced from PubChem (CID 70023929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).