5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C14H13FN4O2 — CID 71036299

IUPAC5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCN1C(=O)c2cc(CCO)cnc2Nc2nc(F)ccc21
InChIInChI=1S/C14H13FN4O2/c1-19-10-2-3-11(15)17-13(10)18-12-9(14(19)21)6-8(4-5-20)7-16-12/h2-3,6-7,20H,4-5H2,1H3,(H,16,17,18)
InChIKeyHPQHYRZXBZPVJD-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.48
Rot. Bonds2

About 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 71036299) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID71036299
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCN1C(=O)c2cc(CCO)cnc2Nc2nc(F)ccc21
InChIInChI=1S/C14H13FN4O2/c1-19-10-2-3-11(15)17-13(10)18-12-9(14(19)21)6-8(4-5-20)7-16-12/h2-3,6-7,20H,4-5H2,1H3,(H,16,17,18)
InChIKeyHPQHYRZXBZPVJD-UHFFFAOYSA-N
XLogP1.48
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 71036299) is 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CN1C(=O)c2cc(CCO)cnc2Nc2nc(F)ccc21.
What is the InChIKey of 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is HPQHYRZXBZPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-19-10-2-3-11(15)17-13(10)18-12-9(14(19)21)6-8(4-5-20)7-16-12/h2-3,6-7,20H,4-5H2,1H3,(H,16,17,18).
What are the key properties of 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 288.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 71036299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).