2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid

C19H20FN3O4 — CID 135271509

IUPAC2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C19H20FN3O4/c20-13-8-12-10-23(19(27)21-4-2-1-3-5-21)7-6-22-11-15(17(24)18(25)26)14(9-13)16(12)22/h8-9,11H,1-7,10H2,(H,25,26)
InChIKeyBHRTZPPNEUDLJX-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.47
Rot. Bonds2

About 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid

2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid (PubChem CID 135271509) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid
PubChem CID135271509
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C19H20FN3O4/c20-13-8-12-10-23(19(27)21-4-2-1-3-5-21)7-6-22-11-15(17(24)18(25)26)14(9-13)16(12)22/h8-9,11H,1-7,10H2,(H,25,26)
InChIKeyBHRTZPPNEUDLJX-UHFFFAOYSA-N
XLogP2.47
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid 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 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid (CID 135271509) is 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.
What is the InChIKey of 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid?
The InChIKey is BHRTZPPNEUDLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c20-13-8-12-10-23(19(27)21-4-2-1-3-5-21)7-6-22-11-15(17(24)18(25)26)14(9-13)16(12)22/h8-9,11H,1-7,10H2,(H,25,26).
What are the key properties of 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid?
2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid has a molecular weight of 373.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 135271509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).