methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate

C20H26FN5O3 — CID 110201179

IUPACmethyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN5O3/c1-29-18(27)14-22-20(28)25-11-4-2-3-5-12-26-17(10-13-25)23-24-19(26)15-6-8-16(21)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,22,28)
InChIKeyHOHAPFVETKBAPJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate

methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate (PubChem CID 110201179) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate
PubChem CID110201179
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Namemethyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN5O3/c1-29-18(27)14-22-20(28)25-11-4-2-3-5-12-26-17(10-13-25)23-24-19(26)15-6-8-16(21)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,22,28)
InChIKeyHOHAPFVETKBAPJ-UHFFFAOYSA-N
XLogP2.39
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate (CID 110201179) is methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate is COC(=O)CNC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate?
The InChIKey is HOHAPFVETKBAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-29-18(27)14-22-20(28)25-11-4-2-3-5-12-26-17(10-13-25)23-24-19(26)15-6-8-16(21)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,22,28).
What are the key properties of methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate?
methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate has a molecular weight of 403.46 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carbonyl]amino]acetate is sourced from PubChem (CID 110201179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).