(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone

C19H26F2N2O2 — CID 124789178

IUPAC(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
SMILESCCN1C[C@@H](COC)[C@@]2(CCN(C(=O)c3cc(F)c(F)cc3C)C2)C1
InChIInChI=1S/C19H26F2N2O2/c1-4-22-9-14(10-25-3)19(11-22)5-6-23(12-19)18(24)15-8-17(21)16(20)7-13(15)2/h7-8,14H,4-6,9-12H2,1-3H3/t14-,19-/m0/s1
InChIKeyFNKIMSAIQORGPF-LIRRHRJNSA-N
MW352.43 g/mol
LogP2.70
Rot. Bonds4

About (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone

(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone (PubChem CID 124789178) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
PubChem CID124789178
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
SMILESCCN1C[C@@H](COC)[C@@]2(CCN(C(=O)c3cc(F)c(F)cc3C)C2)C1
InChIInChI=1S/C19H26F2N2O2/c1-4-22-9-14(10-25-3)19(11-22)5-6-23(12-19)18(24)15-8-17(21)16(20)7-13(15)2/h7-8,14H,4-6,9-12H2,1-3H3/t14-,19-/m0/s1
InChIKeyFNKIMSAIQORGPF-LIRRHRJNSA-N
XLogP2.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989
[(4R,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 125230055
(3,4-difluorophenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485532
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155850977
(3-fluoro-4-methoxyphenyl)-[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485481
(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97486741
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
CID 97484929
[(5S,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone
CID 124821690
[4-(methoxymethyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
CID 133140802
[2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2,4-difluorophenyl)methanone
CID 91922183
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
[4-(methoxymethyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 131658294

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone (CID 124789178) is (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone is CCN1C[C@@H](COC)[C@@]2(CCN(C(=O)c3cc(F)c(F)cc3C)C2)C1.
What is the InChIKey of (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is FNKIMSAIQORGPF-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-4-22-9-14(10-25-3)19(11-22)5-6-23(12-19)18(24)15-8-17(21)16(20)7-13(15)2/h7-8,14H,4-6,9-12H2,1-3H3/t14-,19-/m0/s1.
What are the key properties of (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone?
(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 124789178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).