methyl 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-oxoacetate

C20H22FN3O4 — CID 46918873

IUPACmethyl 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-oxoacetate
SMILESCOC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C20H22FN3O4/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23/h9-10,12H,2-8,11H2,1H3
InChIKeyWAGXSATZIDRSKS-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.56
Rot. Bonds2

About methyl 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-oxoacetate

methyl 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-oxoacetate (PubChem CID 46918873) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 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-oxoacetate.

Molecular Properties

Compound Namemethyl 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-oxoacetate
PubChem CID46918873
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Namemethyl 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-oxoacetate
SMILESCOC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C20H22FN3O4/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23/h9-10,12H,2-8,11H2,1H3
InChIKeyWAGXSATZIDRSKS-UHFFFAOYSA-N
XLogP2.56
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 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-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-oxoacetate?
The IUPAC name of methyl 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-oxoacetate (CID 46918873) is methyl 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-oxoacetate.
What is the SMILES notation for methyl 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-oxoacetate?
The canonical SMILES for methyl 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-oxoacetate is COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.
What is the InChIKey of methyl 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-oxoacetate?
The InChIKey is WAGXSATZIDRSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23/h9-10,12H,2-8,11H2,1H3.
What are the key properties of methyl 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-oxoacetate?
methyl 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-oxoacetate has a molecular weight of 387.41 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-oxoacetate is sourced from PubChem (CID 46918873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).