8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one

C24H21FN2O — CID 4245423

IUPAC8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1ccccc1F
InChIInChI=1S/C24H21FN2O/c1-24(2)12-16-21-15-7-5-11-26-18(15)9-10-19(21)27-23(22(16)20(28)13-24)14-6-3-4-8-17(14)25/h3-11,23,27H,12-13H2,1-2H3
InChIKeyCFIQBHFHTUZROV-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.68
Rot. Bonds1

About 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one

8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one (PubChem CID 4245423) has the molecular formula C24H21FN2O and a molecular weight of 372.44 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
PubChem CID4245423
Molecular FormulaC24H21FN2O
Molecular Weight372.44 g/mol
Exact Mass372.16
IUPAC Name8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1ccccc1F
InChIInChI=1S/C24H21FN2O/c1-24(2)12-16-21-15-7-5-11-26-18(15)9-10-19(21)27-23(22(16)20(28)13-24)14-6-3-4-8-17(14)25/h3-11,23,27H,12-13H2,1-2H3
InChIKeyCFIQBHFHTUZROV-UHFFFAOYSA-N
XLogP5.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one (CID 4245423) is 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1ccccc1F.
What is the InChIKey of 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The InChIKey is CFIQBHFHTUZROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O/c1-24(2)12-16-21-15-7-5-11-26-18(15)9-10-19(21)27-23(22(16)20(28)13-24)14-6-3-4-8-17(14)25/h3-11,23,27H,12-13H2,1-2H3.
What are the key properties of 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one has a molecular weight of 372.44 g/mol, XLogP of 5.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 4245423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).