4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one

C18H32FN3O — CID 123940442

IUPAC4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one
SMILESCCCCC12CC(C(C(C)=O)C(N)N)/N=C\C(F)CC1(CC)C2
InChIInChI=1S/C18H32FN3O/c1-4-6-7-18-9-14(15(12(3)23)16(20)21)22-10-13(19)8-17(18,5-2)11-18/h10,13-16H,4-9,11,20-21H2,1-3H3/b22-10-
InChIKeyQAILSRJENKSQNP-YVNNLAQVSA-N
MW325.47 g/mol
LogP2.98
Rot. Bonds7

About 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one

4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one (PubChem CID 123940442) has the molecular formula C18H32FN3O and a molecular weight of 325.47 g/mol. Its IUPAC name is 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one.

Molecular Properties

Compound Name4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one
PubChem CID123940442
Molecular FormulaC18H32FN3O
Molecular Weight325.47 g/mol
Exact Mass325.25
IUPAC Name4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one
SMILESCCCCC12CC(C(C(C)=O)C(N)N)/N=C\C(F)CC1(CC)C2
InChIInChI=1S/C18H32FN3O/c1-4-6-7-18-9-14(15(12(3)23)16(20)21)22-10-13(19)8-17(18,5-2)11-18/h10,13-16H,4-9,11,20-21H2,1-3H3/b22-10-
InChIKeyQAILSRJENKSQNP-YVNNLAQVSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one?
The IUPAC name of 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one (CID 123940442) is 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one.
What is the SMILES notation for 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one?
The canonical SMILES for 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one is CCCCC12CC(C(C(C)=O)C(N)N)/N=C\C(F)CC1(CC)C2.
What is the InChIKey of 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one?
The InChIKey is QAILSRJENKSQNP-YVNNLAQVSA-N. The full InChI is InChI=1S/C18H32FN3O/c1-4-6-7-18-9-14(15(12(3)23)16(20)21)22-10-13(19)8-17(18,5-2)11-18/h10,13-16H,4-9,11,20-21H2,1-3H3/b22-10-.
What are the key properties of 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one?
4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one has a molecular weight of 325.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-3-(1-butyl-8-ethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl)butan-2-one is sourced from PubChem (CID 123940442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).