sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate

C39H51F2N8NaO9 — CID 157208352

IUPACsodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate
SMILESC[O-].NN.O.O=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(O)Cc1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.[Na+]
InChIInChI=1S/C19H20FN3O4.C19H22FN3O3.CH3O.H4N2.Na.H2O/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;20-15-8-14-12-23(19(26)21-4-2-1-3-5-21)7-6-22-11-13(9-17(24)25)16(10-15)18(14)22;2*1-2;;/h8-9,11H,1-7,10H2,(H,25,26);8,10-11H,1-7,9,12H2,(H,24,25);1H3;1-2H2;;1H2/q;;-1;;+1;
InChIKeyOYHNWIBIVIQSSB-UHFFFAOYSA-N
MW836.87 g/mol
LogP-0.73
Rot. Bonds4

About sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate

sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate (PubChem CID 157208352) has the molecular formula C39H51F2N8NaO9 and a molecular weight of 836.87 g/mol. Its IUPAC name is sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate.

Molecular Properties

Compound Namesodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate
PubChem CID157208352
Molecular FormulaC39H51F2N8NaO9
Molecular Weight836.87 g/mol
Exact Mass836.36
IUPAC Namesodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate
SMILESC[O-].NN.O.O=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(O)Cc1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.[Na+]
InChIInChI=1S/C19H20FN3O4.C19H22FN3O3.CH3O.H4N2.Na.H2O/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;20-15-8-14-12-23(19(26)21-4-2-1-3-5-21)7-6-22-11-13(9-17(24)25)16(10-15)18(14)22;2*1-2;;/h8-9,11H,1-7,10H2,(H,25,26);8,10-11H,1-7,9,12H2,(H,24,25);1H3;1-2H2;;1H2/q;;-1;;+1;
InChIKeyOYHNWIBIVIQSSB-UHFFFAOYSA-N
XLogP-0.73
TPSA255.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.87
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate?
The IUPAC name of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate (CID 157208352) is sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate.
What is the SMILES notation for sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate?
The canonical SMILES for sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate is C[O-].NN.O.O=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(O)Cc1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.[Na+].
What is the InChIKey of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate?
The InChIKey is OYHNWIBIVIQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4.C19H22FN3O3.CH3O.H4N2.Na.H2O/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;20-15-8-14-12-23(19(26)21-4-2-1-3-5-21)7-6-22-11-13(9-17(24)25)16(10-15)18(14)22;2*1-2;;/h8-9,11H,1-7,10H2,(H,25,26);8,10-11H,1-7,9,12H2,(H,24,25);1H3;1-2H2;;1H2/q;;-1;;+1;.
What are the key properties of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate?
sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate has a molecular weight of 836.87 g/mol, XLogP of -0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]acetic 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;hydrazine;methanolate;hydrate is sourced from PubChem (CID 157208352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).