N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide

C16H19FN2O4 — CID 7423731

IUPACN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H19FN2O4/c17-12-5-1-2-6-13(12)19-15(21)14(20)18-9-11-10-22-16(23-11)7-3-4-8-16/h1-2,5-6,11H,3-4,7-10H2,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyOSCGQNPTKHCKSI-NSHDSACASA-N
MW322.34 g/mol
LogP1.57
Rot. Bonds3

About N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide

N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide (PubChem CID 7423731) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide
PubChem CID7423731
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H19FN2O4/c17-12-5-1-2-6-13(12)19-15(21)14(20)18-9-11-10-22-16(23-11)7-3-4-8-16/h1-2,5-6,11H,3-4,7-10H2,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyOSCGQNPTKHCKSI-NSHDSACASA-N
XLogP1.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methoxyphenyl)oxamide
CID 18583883
N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7423776
N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423725
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18583975
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647171
N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647092
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 7423716
N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
CID 7647063
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 97256676
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584028

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide (CID 7423731) is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide is O=C(NC[C@H]1COC2(CCCC2)O1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide?
The InChIKey is OSCGQNPTKHCKSI-NSHDSACASA-N. The full InChI is InChI=1S/C16H19FN2O4/c17-12-5-1-2-6-13(12)19-15(21)14(20)18-9-11-10-22-16(23-11)7-3-4-8-16/h1-2,5-6,11H,3-4,7-10H2,(H,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide?
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide has a molecular weight of 322.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(2-fluorophenyl)oxamide is sourced from PubChem (CID 7423731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).