4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one

C12H16F3N3O — CID 118256036

IUPAC4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one
SMILESCc1[nH]c(=O)c(CN)c2c1CN(CC(F)(F)F)CC2
InChIInChI=1S/C12H16F3N3O/c1-7-10-5-18(6-12(13,14)15)3-2-8(10)9(4-16)11(19)17-7/h2-6,16H2,1H3,(H,17,19)
InChIKeyBOPVXDGDIQPEFP-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.06
Rot. Bonds2

About 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one

4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one (PubChem CID 118256036) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one
PubChem CID118256036
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one
SMILESCc1[nH]c(=O)c(CN)c2c1CN(CC(F)(F)F)CC2
InChIInChI=1S/C12H16F3N3O/c1-7-10-5-18(6-12(13,14)15)3-2-8(10)9(4-16)11(19)17-7/h2-6,16H2,1H3,(H,17,19)
InChIKeyBOPVXDGDIQPEFP-UHFFFAOYSA-N
XLogP1.06
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one?
The IUPAC name of 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one (CID 118256036) is 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one?
The canonical SMILES for 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one is Cc1[nH]c(=O)c(CN)c2c1CN(CC(F)(F)F)CC2.
What is the InChIKey of 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one?
The InChIKey is BOPVXDGDIQPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7-10-5-18(6-12(13,14)15)3-2-8(10)9(4-16)11(19)17-7/h2-6,16H2,1H3,(H,17,19).
What are the key properties of 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one?
4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one has a molecular weight of 275.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-methyl-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one is sourced from PubChem (CID 118256036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).