methyl 11-(4-fluorophenyl)-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

C20H20FN5O2 — CID 58992828

IUPACmethyl 11-(4-fluorophenyl)-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)CCCn1nnnc1-2
InChIInChI=1S/C20H20FN5O2/c1-11(2)17-16(20(27)28-3)15(12-6-8-13(21)9-7-12)14-5-4-10-26-19(18(14)22-17)23-24-25-26/h6-9,11H,4-5,10H2,1-3H3
InChIKeyFPPVKAGWRJQAHU-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.40
Rot. Bonds3

About methyl 11-(4-fluorophenyl)-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)-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 58992828) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 11-(4-fluorophenyl)-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)-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 CID58992828
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Namemethyl 11-(4-fluorophenyl)-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)CCCn1nnnc1-2
InChIInChI=1S/C20H20FN5O2/c1-11(2)17-16(20(27)28-3)15(12-6-8-13(21)9-7-12)14-5-4-10-26-19(18(14)22-17)23-24-25-26/h6-9,11H,4-5,10H2,1-3H3
InChIKeyFPPVKAGWRJQAHU-UHFFFAOYSA-N
XLogP3.40
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11-(4-fluorophenyl)-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

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Related Compounds

Ethyl 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 19829142
Methyl 6-cyclopropyl-4-(4-fluorophenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22117136
Ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate
CID 58992752
11-(4-Fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid
CID 58992790
11-(4-Fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde
CID 58992880
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
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-carboxylic acid
CID 58992942
11-(4-Fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde
CID 58992946
Methyl 7-(4-fluorophenyl)-9-propan-2-yl-5,6-dihydrotetrazolo[1,5-h][1,7]naphthyridine-8-carboxylate
CID 58992954
7-(4-Fluorophenyl)-9-propan-2-yl-5,6-dihydrotetrazolo[1,5-h][1,7]naphthyridine-8-carboxylic acid
CID 58992996
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
Methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate
CID 58993093

Frequently Asked Questions

What is the IUPAC name of methyl 11-(4-fluorophenyl)-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)-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 58992828) is methyl 11-(4-fluorophenyl)-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)-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)-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)CCCn1nnnc1-2.
What is the InChIKey of methyl 11-(4-fluorophenyl)-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 FPPVKAGWRJQAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-11(2)17-16(20(27)28-3)15(12-6-8-13(21)9-7-12)14-5-4-10-26-19(18(14)22-17)23-24-25-26/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of methyl 11-(4-fluorophenyl)-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)-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 381.41 g/mol, XLogP of 3.40, 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)-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 58992828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).