2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite

C20H31FN4O3S — CID 143317608

IUPAC2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite
SMILESCC1CN(C)CCCN1.CCC(N)C=O.OSc1cccc2cncc(OF)c12
InChIInChI=1S/C9H6FNO2S.C7H16N2.C4H9NO/c10-13-7-5-11-4-6-2-1-3-8(14-12)9(6)7;1-7-6-9(2)5-3-4-8-7;1-2-4(5)3-6/h1-5,12H;7-8H,3-6H2,1-2H3;3-4H,2,5H2,1H3
InChIKeyKEGGVWUWKPEUTH-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.29
Rot. Bonds4

About 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite

2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite (PubChem CID 143317608) has the molecular formula C20H31FN4O3S and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite.

Molecular Properties

Compound Name2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite
PubChem CID143317608
Molecular FormulaC20H31FN4O3S
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Name2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite
SMILESCC1CN(C)CCCN1.CCC(N)C=O.OSc1cccc2cncc(OF)c12
InChIInChI=1S/C9H6FNO2S.C7H16N2.C4H9NO/c10-13-7-5-11-4-6-2-1-3-8(14-12)9(6)7;1-7-6-9(2)5-3-4-8-7;1-2-4(5)3-6/h1-5,12H;7-8H,3-6H2,1-2H3;3-4H,2,5H2,1H3
InChIKeyKEGGVWUWKPEUTH-UHFFFAOYSA-N
XLogP3.29
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite?
The IUPAC name of 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite (CID 143317608) is 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite.
What is the SMILES notation for 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite?
The canonical SMILES for 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite is CC1CN(C)CCCN1.CCC(N)C=O.OSc1cccc2cncc(OF)c12.
What is the InChIKey of 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite?
The InChIKey is KEGGVWUWKPEUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S.C7H16N2.C4H9NO/c10-13-7-5-11-4-6-2-1-3-8(14-12)9(6)7;1-7-6-9(2)5-3-4-8-7;1-2-4(5)3-6/h1-5,12H;7-8H,3-6H2,1-2H3;3-4H,2,5H2,1H3.
What are the key properties of 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite?
2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite has a molecular weight of 426.56 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite is sourced from PubChem (CID 143317608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).