9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one

C25H28F2N2O2 — CID 178085753

IUPAC9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one
SMILESCOc1c(C2CCCC3(CCCC3)C2)ccc(F)c1F.O=c1cc[nH]c2ccncc12
InChIInChI=1S/C17H22F2O.C8H6N2O/c1-20-16-13(6-7-14(18)15(16)19)12-5-4-10-17(11-12)8-2-3-9-17;11-8-2-4-10-7-1-3-9-5-6(7)8/h6-7,12H,2-5,8-11H2,1H3;1-5H,(H,10,11)
InChIKeyFGSFLLPGVJSYPH-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.11
Rot. Bonds2

About 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one

9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one (PubChem CID 178085753) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one
PubChem CID178085753
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one
SMILESCOc1c(C2CCCC3(CCCC3)C2)ccc(F)c1F.O=c1cc[nH]c2ccncc12
InChIInChI=1S/C17H22F2O.C8H6N2O/c1-20-16-13(6-7-14(18)15(16)19)12-5-4-10-17(11-12)8-2-3-9-17;11-8-2-4-10-7-1-3-9-5-6(7)8/h6-7,12H,2-5,8-11H2,1H3;1-5H,(H,10,11)
InChIKeyFGSFLLPGVJSYPH-UHFFFAOYSA-N
XLogP6.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one?
The IUPAC name of 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one (CID 178085753) is 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one?
The canonical SMILES for 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one is COc1c(C2CCCC3(CCCC3)C2)ccc(F)c1F.O=c1cc[nH]c2ccncc12.
What is the InChIKey of 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one?
The InChIKey is FGSFLLPGVJSYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O.C8H6N2O/c1-20-16-13(6-7-14(18)15(16)19)12-5-4-10-17(11-12)8-2-3-9-17;11-8-2-4-10-7-1-3-9-5-6(7)8/h6-7,12H,2-5,8-11H2,1H3;1-5H,(H,10,11).
What are the key properties of 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one?
9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one has a molecular weight of 426.51 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 178085753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).