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

C17H21FN2O4 — CID 7646591

IUPACN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C17H21FN2O4/c18-13-5-3-12(4-6-13)9-19-15(21)16(22)20-10-14-11-23-17(24-14)7-1-2-8-17/h3-6,14H,1-2,7-11H2,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyHHRXLPKMDQZHKU-AWEZNQCLSA-N
MW336.36 g/mol
LogP1.24
Rot. Bonds4

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

N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (PubChem CID 7646591) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
PubChem CID7646591
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C17H21FN2O4/c18-13-5-3-12(4-6-13)9-19-15(21)16(22)20-10-14-11-23-17(24-14)7-1-2-8-17/h3-6,14H,1-2,7-11H2,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyHHRXLPKMDQZHKU-AWEZNQCLSA-N
XLogP1.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (CID 7646591) is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1COC2(CCCC2)O1.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is HHRXLPKMDQZHKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-13-5-3-12(4-6-13)9-19-15(21)16(22)20-10-14-11-23-17(24-14)7-1-2-8-17/h3-6,14H,1-2,7-11H2,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 336.36 g/mol, XLogP of 1.24, 4 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'-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 7646591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).