5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

C18H17FN4O3 — CID 54690872

IUPAC5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
SMILESCC1CN(C)C(=O)c2c(O)c3c(=O)n(Cc4ccc(F)cc4)ncc3n21
InChIInChI=1S/C18H17FN4O3/c1-10-8-21(2)18(26)15-16(24)14-13(23(10)15)7-20-22(17(14)25)9-11-3-5-12(19)6-4-11/h3-7,10,24H,8-9H2,1-2H3
InChIKeyOECUNZSVEMHYDN-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.74
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione (PubChem CID 54690872) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
PubChem CID54690872
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
SMILESCC1CN(C)C(=O)c2c(O)c3c(=O)n(Cc4ccc(F)cc4)ncc3n21
InChIInChI=1S/C18H17FN4O3/c1-10-8-21(2)18(26)15-16(24)14-13(23(10)15)7-20-22(17(14)25)9-11-3-5-12(19)6-4-11/h3-7,10,24H,8-9H2,1-2H3
InChIKeyOECUNZSVEMHYDN-UHFFFAOYSA-N
XLogP1.74
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione (CID 54690872) is 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione is CC1CN(C)C(=O)c2c(O)c3c(=O)n(Cc4ccc(F)cc4)ncc3n21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The InChIKey is OECUNZSVEMHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-10-8-21(2)18(26)15-16(24)14-13(23(10)15)7-20-22(17(14)25)9-11-3-5-12(19)6-4-11/h3-7,10,24H,8-9H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione has a molecular weight of 356.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-8-hydroxy-11,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione is sourced from PubChem (CID 54690872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).