7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one

C14H10ClF3N2O — CID 21137431

IUPAC7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
SMILESCC1Cc2c(nc3ccc(Cl)cc3c2C(F)(F)F)C(=O)N1
InChIInChI=1S/C14H10ClF3N2O/c1-6-4-9-11(14(16,17)18)8-5-7(15)2-3-10(8)20-12(9)13(21)19-6/h2-3,5-6H,4H2,1H3,(H,19,21)
InChIKeyPGLHXOLOYXJBHU-UHFFFAOYSA-N
MW314.69 g/mol
LogP3.58
Rot. Bonds

About 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one

7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one (PubChem CID 21137431) has the molecular formula C14H10ClF3N2O and a molecular weight of 314.69 g/mol. Its IUPAC name is 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one.

Molecular Properties

Compound Name7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
PubChem CID21137431
Molecular FormulaC14H10ClF3N2O
Molecular Weight314.69 g/mol
Exact Mass314.04
IUPAC Name7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
SMILESCC1Cc2c(nc3ccc(Cl)cc3c2C(F)(F)F)C(=O)N1
InChIInChI=1S/C14H10ClF3N2O/c1-6-4-9-11(14(16,17)18)8-5-7(15)2-3-10(8)20-12(9)13(21)19-6/h2-3,5-6H,4H2,1H3,(H,19,21)
InChIKeyPGLHXOLOYXJBHU-UHFFFAOYSA-N
XLogP3.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
The IUPAC name of 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one (CID 21137431) is 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one.
What is the SMILES notation for 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
The canonical SMILES for 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one is CC1Cc2c(nc3ccc(Cl)cc3c2C(F)(F)F)C(=O)N1.
What is the InChIKey of 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
The InChIKey is PGLHXOLOYXJBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O/c1-6-4-9-11(14(16,17)18)8-5-7(15)2-3-10(8)20-12(9)13(21)19-6/h2-3,5-6H,4H2,1H3,(H,19,21).
What are the key properties of 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one has a molecular weight of 314.69 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one is sourced from PubChem (CID 21137431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).