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

C13H8ClF3N2O — CID 21137425

IUPAC7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
SMILESO=C1NCCc2c1nc1ccc(Cl)cc1c2C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O/c14-6-1-2-9-8(5-6)10(13(15,16)17)7-3-4-18-12(20)11(7)19-9/h1-2,5H,3-4H2,(H,18,20)
InChIKeyVFOHVCQIPQJOSW-UHFFFAOYSA-N
MW300.67 g/mol
LogP3.19
Rot. Bonds

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

7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one (PubChem CID 21137425) has the molecular formula C13H8ClF3N2O and a molecular weight of 300.67 g/mol. Its IUPAC name is 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one.

Molecular Properties

Compound Name7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
PubChem CID21137425
Molecular FormulaC13H8ClF3N2O
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
SMILESO=C1NCCc2c1nc1ccc(Cl)cc1c2C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O/c14-6-1-2-9-8(5-6)10(13(15,16)17)7-3-4-18-12(20)11(7)19-9/h1-2,5H,3-4H2,(H,18,20)
InChIKeyVFOHVCQIPQJOSW-UHFFFAOYSA-N
XLogP3.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
The IUPAC name of 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one (CID 21137425) is 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one.
What is the SMILES notation for 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
The canonical SMILES for 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one is O=C1NCCc2c1nc1ccc(Cl)cc1c2C(F)(F)F.
What is the InChIKey of 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
The InChIKey is VFOHVCQIPQJOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O/c14-6-1-2-9-8(5-6)10(13(15,16)17)7-3-4-18-12(20)11(7)19-9/h1-2,5H,3-4H2,(H,18,20).
What are the key properties of 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one?
7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one has a molecular weight of 300.67 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one is sourced from PubChem (CID 21137425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).