2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione

C18H20F2N2O3 — CID 54677867

IUPAC2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione
SMILESCN1C(=O)C(O)=C2C(=O)N(Cc3ccc(F)c(F)c3)CCC2C1(C)C
InChIInChI=1S/C18H20F2N2O3/c1-18(2)11-6-7-22(9-10-4-5-12(19)13(20)8-10)16(24)14(11)15(23)17(25)21(18)3/h4-5,8,11,23H,6-7,9H2,1-3H3
InChIKeyYHXMDCPEOWBMAF-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.38
Rot. Bonds2

About 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione

2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione (PubChem CID 54677867) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione
PubChem CID54677867
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione
SMILESCN1C(=O)C(O)=C2C(=O)N(Cc3ccc(F)c(F)c3)CCC2C1(C)C
InChIInChI=1S/C18H20F2N2O3/c1-18(2)11-6-7-22(9-10-4-5-12(19)13(20)8-10)16(24)14(11)15(23)17(25)21(18)3/h4-5,8,11,23H,6-7,9H2,1-3H3
InChIKeyYHXMDCPEOWBMAF-UHFFFAOYSA-N
XLogP2.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione (CID 54677867) is 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione is CN1C(=O)C(O)=C2C(=O)N(Cc3ccc(F)c(F)c3)CCC2C1(C)C.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione?
The InChIKey is YHXMDCPEOWBMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-18(2)11-6-7-22(9-10-4-5-12(19)13(20)8-10)16(24)14(11)15(23)17(25)21(18)3/h4-5,8,11,23H,6-7,9H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione?
2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione has a molecular weight of 350.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-5,5,6-trimethyl-4,4a-dihydro-3H-2,6-naphthyridine-1,7-dione is sourced from PubChem (CID 54677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).