methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate

C17H16FN5O3 — CID 135767479

IUPACmethyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate
SMILESCOC(=O)CN1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C17H16FN5O3/c1-26-14(24)9-22-7-6-13-11(8-22)16-20-15(21-23(16)17(25)19-13)10-4-2-3-5-12(10)18/h2-5H,6-9H2,1H3,(H,19,25)
InChIKeyPKNSCGBAIJDMKG-UHFFFAOYSA-N
MW357.35 g/mol
LogP0.75
Rot. Bonds3

About methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate

methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate (PubChem CID 135767479) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate
PubChem CID135767479
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Namemethyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate
SMILESCOC(=O)CN1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C17H16FN5O3/c1-26-14(24)9-22-7-6-13-11(8-22)16-20-15(21-23(16)17(25)19-13)10-4-2-3-5-12(10)18/h2-5H,6-9H2,1H3,(H,19,25)
InChIKeyPKNSCGBAIJDMKG-UHFFFAOYSA-N
XLogP0.75
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate with MolForge

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Related Compounds

12-Benzyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035275
2-(2-Fluorophenyl)-6-methyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 14458832
4-(2-Fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767465
Ethyl 4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
CID 135767470
4-(2-Fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxamide
CID 135767472
12-Benzyl-4-phenyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767473
12-Benzyl-4-(3-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767475
2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767477
12-Benzyl-4-(4-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767480
2-(2-fluorophenyl)-7,8,9,10-tetrahydro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135767481
9-phenylacetyl-2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767482
12-Ethyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate?
The IUPAC name of methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate (CID 135767479) is methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate is COC(=O)CN1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate?
The InChIKey is PKNSCGBAIJDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-26-14(24)9-22-7-6-13-11(8-22)16-20-15(21-23(16)17(25)19-13)10-4-2-3-5-12(10)18/h2-5H,6-9H2,1H3,(H,19,25).
What are the key properties of methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate?
methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate has a molecular weight of 357.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-12-yl]acetate is sourced from PubChem (CID 135767479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).