4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O6 — CID 171685867

IUPAC4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cncc2c1CCN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.2C2HF3O2/c1-11-16(12(2)21-18-11)9-19-5-4-15-13(8-19)6-17-7-14(15)10-20-3;2*3-2(4,5)1(6)7/h6-7H,4-5,8-10H2,1-3H3;2*(H,6,7)
InChIKeyLXMYAVDJZMOPAU-UHFFFAOYSA-N
MW515.41 g/mol
LogP3.66
Rot. Bonds4

About 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685867) has the molecular formula C20H23F6N3O6 and a molecular weight of 515.41 g/mol. Its IUPAC name is 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171685867
Molecular FormulaC20H23F6N3O6
Molecular Weight515.41 g/mol
Exact Mass515.15
IUPAC Name4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cncc2c1CCN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.2C2HF3O2/c1-11-16(12(2)21-18-11)9-19-5-4-15-13(8-19)6-17-7-14(15)10-20-3;2*3-2(4,5)1(6)7/h6-7H,4-5,8-10H2,1-3H3;2*(H,6,7)
InChIKeyLXMYAVDJZMOPAU-UHFFFAOYSA-N
XLogP3.66
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 171685867) is 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is COCc1cncc2c1CCN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LXMYAVDJZMOPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.2C2HF3O2/c1-11-16(12(2)21-18-11)9-19-5-4-15-13(8-19)6-17-7-14(15)10-20-3;2*3-2(4,5)1(6)7/h6-7H,4-5,8-10H2,1-3H3;2*(H,6,7).
What are the key properties of 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).