[6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite

C18H27FN4O5 — CID 91275289

IUPAC[6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
SMILESCCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccc(OF)cn1)C(C)C
InChIInChI=1S/C18H27FN4O5/c1-4-5-6-13(10-23(27)11-24)17(25)16(12(2)3)22-18(26)21-15-8-7-14(28-19)9-20-15/h7-9,11-13,16,27H,4-6,10H2,1-3H3,(H2,20,21,22,26)
InChIKeyMUTDEUQEFYJYJX-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.71
Rot. Bonds12

About [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite

[6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite (PubChem CID 91275289) has the molecular formula C18H27FN4O5 and a molecular weight of 398.44 g/mol. Its IUPAC name is [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite.

Molecular Properties

Compound Name[6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
PubChem CID91275289
Molecular FormulaC18H27FN4O5
Molecular Weight398.44 g/mol
Exact Mass398.20
IUPAC Name[6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
SMILESCCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccc(OF)cn1)C(C)C
InChIInChI=1S/C18H27FN4O5/c1-4-5-6-13(10-23(27)11-24)17(25)16(12(2)3)22-18(26)21-15-8-7-14(28-19)9-20-15/h7-9,11-13,16,27H,4-6,10H2,1-3H3,(H2,20,21,22,26)
InChIKeyMUTDEUQEFYJYJX-UHFFFAOYSA-N
XLogP2.71
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
The IUPAC name of [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite (CID 91275289) is [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite.
What is the SMILES notation for [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
The canonical SMILES for [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite is CCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccc(OF)cn1)C(C)C.
What is the InChIKey of [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
The InChIKey is MUTDEUQEFYJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O5/c1-4-5-6-13(10-23(27)11-24)17(25)16(12(2)3)22-18(26)21-15-8-7-14(28-19)9-20-15/h7-9,11-13,16,27H,4-6,10H2,1-3H3,(H2,20,21,22,26).
What are the key properties of [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
[6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite has a molecular weight of 398.44 g/mol, XLogP of 2.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite is sourced from PubChem (CID 91275289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).