(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine

C11H12FN3O — CID 153307153

IUPAC(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
SMILESO/N=C/C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12
InChIInChI=1S/C11H12FN3O/c12-7-1-2-13-11(3-7)15-5-9-8(4-14-16)10(9)6-15/h1-4,8-10,16H,5-6H2/b14-4+/t8?,9-,10+
InChIKeyITFMXCQNIRHARV-WEFIMVIYSA-N
MW221.23 g/mol
LogP1.36
Rot. Bonds2

About (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine

(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine (PubChem CID 153307153) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
PubChem CID153307153
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
SMILESO/N=C/C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12
InChIInChI=1S/C11H12FN3O/c12-7-1-2-13-11(3-7)15-5-9-8(4-14-16)10(9)6-15/h1-4,8-10,16H,5-6H2/b14-4+/t8?,9-,10+
InChIKeyITFMXCQNIRHARV-WEFIMVIYSA-N
XLogP1.36
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine (CID 153307153) is (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine is O/N=C/C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.
What is the InChIKey of (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
The InChIKey is ITFMXCQNIRHARV-WEFIMVIYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-7-1-2-13-11(3-7)15-5-9-8(4-14-16)10(9)6-15/h1-4,8-10,16H,5-6H2/b14-4+/t8?,9-,10+.
What are the key properties of (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine has a molecular weight of 221.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine is sourced from PubChem (CID 153307153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).