methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate

C20H17FN6O2 — CID 67526289

IUPACmethyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate
SMILESCNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC(=O)OC)c2c1ncn2C
InChIInChI=1S/C20H17FN6O2/c1-23-19-17-18(26(2)10-24-17)14-7-15(12-4-11(8-22)5-13(21)6-12)27(20(14)25-19)9-16(28)29-3/h4-7,10H,9H2,1-3H3,(H,23,25)
InChIKeyNUMWHZWTYHKGTJ-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate

methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate (PubChem CID 67526289) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate
PubChem CID67526289
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Namemethyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate
SMILESCNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC(=O)OC)c2c1ncn2C
InChIInChI=1S/C20H17FN6O2/c1-23-19-17-18(26(2)10-24-17)14-7-15(12-4-11(8-22)5-13(21)6-12)27(20(14)25-19)9-16(28)29-3/h4-7,10H,9H2,1-3H3,(H,23,25)
InChIKeyNUMWHZWTYHKGTJ-UHFFFAOYSA-N
XLogP2.82
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate?
The IUPAC name of methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate (CID 67526289) is methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate.
What is the SMILES notation for methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate?
The canonical SMILES for methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate is CNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC(=O)OC)c2c1ncn2C.
What is the InChIKey of methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate?
The InChIKey is NUMWHZWTYHKGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-23-19-17-18(26(2)10-24-17)14-7-15(12-4-11(8-22)5-13(21)6-12)27(20(14)25-19)9-16(28)29-3/h4-7,10H,9H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate?
methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate has a molecular weight of 392.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate is sourced from PubChem (CID 67526289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).