11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C18H20FN5O — CID 118956261

IUPAC11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCC(C)n1ncc2c(=O)n3c(nc21)CN(Cc1ccc(F)cc1)CC3
InChIInChI=1S/C18H20FN5O/c1-12(2)24-17-15(9-20-24)18(25)23-8-7-22(11-16(23)21-17)10-13-3-5-14(19)6-4-13/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyLXROBAPSYTYSJP-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.33
Rot. Bonds3

About 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956261) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956261
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCC(C)n1ncc2c(=O)n3c(nc21)CN(Cc1ccc(F)cc1)CC3
InChIInChI=1S/C18H20FN5O/c1-12(2)24-17-15(9-20-24)18(25)23-8-7-22(11-16(23)21-17)10-13-3-5-14(19)6-4-13/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyLXROBAPSYTYSJP-UHFFFAOYSA-N
XLogP2.33
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956261) is 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is CC(C)n1ncc2c(=O)n3c(nc21)CN(Cc1ccc(F)cc1)CC3.
What is the InChIKey of 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is LXROBAPSYTYSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-12(2)24-17-15(9-20-24)18(25)23-8-7-22(11-16(23)21-17)10-13-3-5-14(19)6-4-13/h3-6,9,12H,7-8,10-11H2,1-2H3.
What are the key properties of 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 341.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).