3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol

C18H14FN5O — CID 73052327

IUPAC3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol
SMILESCc1nc2ccc(C3CC3)nc2n2c(-c3cc(O)ccc3F)nnc12
InChIInChI=1S/C18H14FN5O/c1-9-16-22-23-17(12-8-11(25)4-5-13(12)19)24(16)18-15(20-9)7-6-14(21-18)10-2-3-10/h4-8,10,25H,2-3H2,1H3
InChIKeyIZGYMSVTXLRXSF-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.37
Rot. Bonds2

About 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol

3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol (PubChem CID 73052327) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol.

Molecular Properties

Compound Name3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol
PubChem CID73052327
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol
SMILESCc1nc2ccc(C3CC3)nc2n2c(-c3cc(O)ccc3F)nnc12
InChIInChI=1S/C18H14FN5O/c1-9-16-22-23-17(12-8-11(25)4-5-13(12)19)24(16)18-15(20-9)7-6-14(21-18)10-2-3-10/h4-8,10,25H,2-3H2,1H3
InChIKeyIZGYMSVTXLRXSF-UHFFFAOYSA-N
XLogP3.37
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol 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 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol?
The IUPAC name of 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol (CID 73052327) is 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol.
What is the SMILES notation for 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol?
The canonical SMILES for 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol is Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O)ccc3F)nnc12.
What is the InChIKey of 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol?
The InChIKey is IZGYMSVTXLRXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-9-16-22-23-17(12-8-11(25)4-5-13(12)19)24(16)18-15(20-9)7-6-14(21-18)10-2-3-10/h4-8,10,25H,2-3H2,1H3.
What are the key properties of 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol?
3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol has a molecular weight of 335.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenol is sourced from PubChem (CID 73052327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).