methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate

C22H24FN5O2 — CID 58993000

IUPACmethyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCC(C)(C)n1nnnc1-2
InChIInChI=1S/C22H24FN5O2/c1-12(2)18-17(21(29)30-5)16(13-6-8-14(23)9-7-13)15-10-11-22(3,4)28-20(19(15)24-18)25-26-27-28/h6-9,12H,10-11H2,1-5H3
InChIKeyTVSIICZCHNEQEJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.13
Rot. Bonds3

About methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate

methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate (PubChem CID 58993000) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate
PubChem CID58993000
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Namemethyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCC(C)(C)n1nnnc1-2
InChIInChI=1S/C22H24FN5O2/c1-12(2)18-17(21(29)30-5)16(13-6-8-14(23)9-7-13)15-10-11-22(3,4)28-20(19(15)24-18)25-26-27-28/h6-9,12H,10-11H2,1-5H3
InChIKeyTVSIICZCHNEQEJ-UHFFFAOYSA-N
XLogP4.13
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate?
The IUPAC name of methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate (CID 58993000) is methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate.
What is the SMILES notation for methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate?
The canonical SMILES for methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate is COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCC(C)(C)n1nnnc1-2.
What is the InChIKey of methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate?
The InChIKey is TVSIICZCHNEQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-12(2)18-17(21(29)30-5)16(13-6-8-14(23)9-7-13)15-10-11-22(3,4)28-20(19(15)24-18)25-26-27-28/h6-9,12H,10-11H2,1-5H3.
What are the key properties of methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate?
methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate is sourced from PubChem (CID 58993000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).