11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C15H8ClFN4O2 — CID 59507092

IUPAC11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESO=C1c2cnc3[nH]ncc3c2C(=O)N1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H8ClFN4O2/c16-8-1-7(2-9(17)3-8)6-21-14(22)11-4-18-13-10(5-19-20-13)12(11)15(21)23/h1-5H,6H2,(H,18,19,20)
InChIKeyNWDDTAUQLQYRDB-UHFFFAOYSA-N
MW330.71 g/mol
LogP2.55
Rot. Bonds2

About 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507092) has the molecular formula C15H8ClFN4O2 and a molecular weight of 330.71 g/mol. Its IUPAC name is 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507092
Molecular FormulaC15H8ClFN4O2
Molecular Weight330.71 g/mol
Exact Mass330.03
IUPAC Name11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESO=C1c2cnc3[nH]ncc3c2C(=O)N1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H8ClFN4O2/c16-8-1-7(2-9(17)3-8)6-21-14(22)11-4-18-13-10(5-19-20-13)12(11)15(21)23/h1-5H,6H2,(H,18,19,20)
InChIKeyNWDDTAUQLQYRDB-UHFFFAOYSA-N
XLogP2.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507092) is 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is O=C1c2cnc3[nH]ncc3c2C(=O)N1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is NWDDTAUQLQYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4O2/c16-8-1-7(2-9(17)3-8)6-21-14(22)11-4-18-13-10(5-19-20-13)12(11)15(21)23/h1-5H,6H2,(H,18,19,20).
What are the key properties of 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 330.71 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-chloro-5-fluorophenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).