2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one

C18H30F2N2O2 — CID 166327806

IUPAC2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one
SMILESCC(C)CC(=O)N1CC2(CCN(C(=O)C(F)(F)CC(C)C)CC2)C1
InChIInChI=1S/C18H30F2N2O2/c1-13(2)9-15(23)22-11-17(12-22)5-7-21(8-6-17)16(24)18(19,20)10-14(3)4/h13-14H,5-12H2,1-4H3
InChIKeyVEWSXXKUMMKBKI-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.16
Rot. Bonds5

About 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one

2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one (PubChem CID 166327806) has the molecular formula C18H30F2N2O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one
PubChem CID166327806
Molecular FormulaC18H30F2N2O2
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Name2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one
SMILESCC(C)CC(=O)N1CC2(CCN(C(=O)C(F)(F)CC(C)C)CC2)C1
InChIInChI=1S/C18H30F2N2O2/c1-13(2)9-15(23)22-11-17(12-22)5-7-21(8-6-17)16(24)18(19,20)10-14(3)4/h13-14H,5-12H2,1-4H3
InChIKeyVEWSXXKUMMKBKI-UHFFFAOYSA-N
XLogP3.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one?
The IUPAC name of 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one (CID 166327806) is 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one.
What is the SMILES notation for 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one?
The canonical SMILES for 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one is CC(C)CC(=O)N1CC2(CCN(C(=O)C(F)(F)CC(C)C)CC2)C1.
What is the InChIKey of 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one?
The InChIKey is VEWSXXKUMMKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N2O2/c1-13(2)9-15(23)22-11-17(12-22)5-7-21(8-6-17)16(24)18(19,20)10-14(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one?
2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one has a molecular weight of 344.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-1-[2-(3-methylbutanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one is sourced from PubChem (CID 166327806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).