methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate

C21H22FN5O2 — CID 58992905

IUPACmethyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCCn1nnnc1-2
InChIInChI=1S/C21H22FN5O2/c1-12(2)18-17(21(28)29-3)16(13-7-9-14(22)10-8-13)15-6-4-5-11-27-20(19(15)23-18)24-25-26-27/h7-10,12H,4-6,11H2,1-3H3
InChIKeyHXXFITWIURPQST-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.79
Rot. Bonds3

About methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate

methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate (PubChem CID 58992905) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate
PubChem CID58992905
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Namemethyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCCn1nnnc1-2
InChIInChI=1S/C21H22FN5O2/c1-12(2)18-17(21(28)29-3)16(13-7-9-14(22)10-8-13)15-6-4-5-11-27-20(19(15)23-18)24-25-26-27/h7-10,12H,4-6,11H2,1-3H3
InChIKeyHXXFITWIURPQST-UHFFFAOYSA-N
XLogP3.79
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate?
The IUPAC name of methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate (CID 58992905) is methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate.
What is the SMILES notation for methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate?
The canonical SMILES for methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate is COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCCn1nnnc1-2.
What is the InChIKey of methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate?
The InChIKey is HXXFITWIURPQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-12(2)18-17(21(28)29-3)16(13-7-9-14(22)10-8-13)15-6-4-5-11-27-20(19(15)23-18)24-25-26-27/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate?
methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-13-carboxylate is sourced from PubChem (CID 58992905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).