methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate

C19H17FN2O3 — CID 122148542

IUPACmethyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1NC(=O)N1C2CCC1c1ccccc12
InChIInChI=1S/C19H17FN2O3/c1-25-18(23)17-13(20)7-4-8-14(17)21-19(24)22-15-9-10-16(22)12-6-3-2-5-11(12)15/h2-8,15-16H,9-10H2,1H3,(H,21,24)
InChIKeyYHTVNTVQRDNVTC-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.04
Rot. Bonds2

About methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate

methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate (PubChem CID 122148542) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate
PubChem CID122148542
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Namemethyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1NC(=O)N1C2CCC1c1ccccc12
InChIInChI=1S/C19H17FN2O3/c1-25-18(23)17-13(20)7-4-8-14(17)21-19(24)22-15-9-10-16(22)12-6-3-2-5-11(12)15/h2-8,15-16H,9-10H2,1H3,(H,21,24)
InChIKeyYHTVNTVQRDNVTC-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate with MolForge

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Related Compounds

methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate
CID 144566925
2-fluoro-6-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597623
methyl 2-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylamino]-6-fluorobenzoate
CID 154764840
N-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156609989
methyl 1-[(2-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 47258210
methyl 2-(2-chlorophenyl)-3-[(2-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 42728786
N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 127499950
3-acetamido-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 47258071
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate
CID 155954918
methyl 2-[[6-[(2-fluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049347

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate?
The IUPAC name of methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate (CID 122148542) is methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate.
What is the SMILES notation for methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate?
The canonical SMILES for methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate is COC(=O)c1c(F)cccc1NC(=O)N1C2CCC1c1ccccc12.
What is the InChIKey of methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate?
The InChIKey is YHTVNTVQRDNVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-25-18(23)17-13(20)7-4-8-14(17)21-19(24)22-15-9-10-16(22)12-6-3-2-5-11(12)15/h2-8,15-16H,9-10H2,1H3,(H,21,24).
What are the key properties of methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate?
methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate has a molecular weight of 340.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonylamino)-6-fluorobenzoate is sourced from PubChem (CID 122148542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).