[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone

C22H30FN2O4P — CID 138700111

IUPAC[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone
SMILESCCP1CCC(COc2cc(F)c(C(=O)N3C4CC(C4)C3ONO)cc2C2CC2)C1
InChIInChI=1S/C22H30FN2O4P/c1-2-30-6-5-13(12-30)11-28-20-10-19(23)18(9-17(20)14-3-4-14)21(26)25-16-7-15(8-16)22(25)29-24-27/h9-10,13-16,22,24,27H,2-8,11-12H2,1H3
InChIKeyDTCMBHBYZJMDGH-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.07
Rot. Bonds8

About [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone

[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone (PubChem CID 138700111) has the molecular formula C22H30FN2O4P and a molecular weight of 436.46 g/mol. Its IUPAC name is [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone
PubChem CID138700111
Molecular FormulaC22H30FN2O4P
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Name[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone
SMILESCCP1CCC(COc2cc(F)c(C(=O)N3C4CC(C4)C3ONO)cc2C2CC2)C1
InChIInChI=1S/C22H30FN2O4P/c1-2-30-6-5-13(12-30)11-28-20-10-19(23)18(9-17(20)14-3-4-14)21(26)25-16-7-15(8-16)22(25)29-24-27/h9-10,13-16,22,24,27H,2-8,11-12H2,1H3
InChIKeyDTCMBHBYZJMDGH-UHFFFAOYSA-N
XLogP4.07
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone?
The IUPAC name of [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone (CID 138700111) is [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone?
The canonical SMILES for [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone is CCP1CCC(COc2cc(F)c(C(=O)N3C4CC(C4)C3ONO)cc2C2CC2)C1.
What is the InChIKey of [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone?
The InChIKey is DTCMBHBYZJMDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN2O4P/c1-2-30-6-5-13(12-30)11-28-20-10-19(23)18(9-17(20)14-3-4-14)21(26)25-16-7-15(8-16)22(25)29-24-27/h9-10,13-16,22,24,27H,2-8,11-12H2,1H3.
What are the key properties of [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone?
[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone has a molecular weight of 436.46 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone is sourced from PubChem (CID 138700111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).