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

C22H22F2N6O — CID 172949437

IUPAC(NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane
SMILESO/N=C/C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.[C-]#[N+]C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12
InChIInChI=1S/C11H12FN3O.C11H10FN3/c12-7-1-2-13-11(3-7)15-5-9-8(4-14-16)10(9)6-15;1-13-11-8-5-15(6-9(8)11)10-4-7(12)2-3-14-10/h1-4,8-10,16H,5-6H2;2-4,8-9,11H,5-6H2/b14-4+;/t8?,9-,10+;8-,9+,11?
InChIKeyDGYUAPRZOBWZKH-RKMXVPBMSA-N
MW424.46 g/mol
LogP2.94
Rot. Bonds3

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

(NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane (PubChem CID 172949437) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane
PubChem CID172949437
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name(NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane
SMILESO/N=C/C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.[C-]#[N+]C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12
InChIInChI=1S/C11H12FN3O.C11H10FN3/c12-7-1-2-13-11(3-7)15-5-9-8(4-14-16)10(9)6-15;1-13-11-8-5-15(6-9(8)11)10-4-7(12)2-3-14-10/h1-4,8-10,16H,5-6H2;2-4,8-9,11H,5-6H2/b14-4+;/t8?,9-,10+;8-,9+,11?
InChIKeyDGYUAPRZOBWZKH-RKMXVPBMSA-N
XLogP2.94
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(NE)-N-[[(1R,5S)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
CID 153307153
(1R,5S)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane
CID 153307154
3-(5-Bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid
CID 159275409
1-[[1-(6-Fluoro-2-pyridinyl)piperidin-3-yl]methyl]-4-pyridin-2-ylpiperazine
CID 133279611
5-Fluoro-2-[5-(pyridin-2-yl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]pyridine
CID 154829521
2-(3-Fluoropyridin-2-yl)-5-[(3-fluoropyridin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900651
2-(3-Fluoropyridin-2-yl)-5-[(5-fluoropyridin-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900652
2-(3-Fluoropyridin-2-yl)-5-[(4-methylpyridin-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175649291
3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;N-methylidenehydroxylamine
CID 142422469
2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 159158353
4-chloro-2-fluoropyridine;(1S,5R)-3-(4-chloro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 161965183
(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
CID 172921873

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane (CID 172949437) is (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane is O/N=C/C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.[C-]#[N+]C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.
What is the InChIKey of (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane?
The InChIKey is DGYUAPRZOBWZKH-RKMXVPBMSA-N. The full InChI is InChI=1S/C11H12FN3O.C11H10FN3/c12-7-1-2-13-11(3-7)15-5-9-8(4-14-16)10(9)6-15;1-13-11-8-5-15(6-9(8)11)10-4-7(12)2-3-14-10/h1-4,8-10,16H,5-6H2;2-4,8-9,11H,5-6H2/b14-4+;/t8?,9-,10+;8-,9+,11?.
What are the key properties of (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane?
(NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane has a molecular weight of 424.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 172949437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).