2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol

C19H21FN4O — CID 16668323

IUPAC2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol
SMILESCc1nn2c(N(C)CCO)c3c(nc2c1-c1ccc(F)cc1)CCC3
InChIInChI=1S/C19H21FN4O/c1-12-17(13-6-8-14(20)9-7-13)18-21-16-5-3-4-15(16)19(24(18)22-12)23(2)10-11-25/h6-9,25H,3-5,10-11H2,1-2H3
InChIKeyNLBAJKHYVVROCB-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.76
Rot. Bonds4

About 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol

2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol (PubChem CID 16668323) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol
PubChem CID16668323
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol
SMILESCc1nn2c(N(C)CCO)c3c(nc2c1-c1ccc(F)cc1)CCC3
InChIInChI=1S/C19H21FN4O/c1-12-17(13-6-8-14(20)9-7-13)18-21-16-5-3-4-15(16)19(24(18)22-12)23(2)10-11-25/h6-9,25H,3-5,10-11H2,1-2H3
InChIKeyNLBAJKHYVVROCB-UHFFFAOYSA-N
XLogP2.76
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol 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 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol?
The IUPAC name of 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol (CID 16668323) is 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol is Cc1nn2c(N(C)CCO)c3c(nc2c1-c1ccc(F)cc1)CCC3.
What is the InChIKey of 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol?
The InChIKey is NLBAJKHYVVROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-12-17(13-6-8-14(20)9-7-13)18-21-16-5-3-4-15(16)19(24(18)22-12)23(2)10-11-25/h6-9,25H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol?
2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol has a molecular weight of 340.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-methylamino]ethanol is sourced from PubChem (CID 16668323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).