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2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C19H21FN2O3 — CID 156825667

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CC2CN(C(=O)C2CC4(COC(=O)N4)C2)C3)cc1F
InChIInChI=1S/C19H21FN2O3/c1-11-2-3-13(4-15(11)20)19-7-14(19)8-22(9-19)16(23)12-5-18(6-12)10-25-17(24)21-18/h2-4,12,14H,5-10H2,1H3,(H,21,24)
InChIKeyXUHKXZJROJWZQA-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.12
Rot. Bonds2

About 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156825667) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156825667
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CC2CN(C(=O)C2CC4(COC(=O)N4)C2)C3)cc1F
InChIInChI=1S/C19H21FN2O3/c1-11-2-3-13(4-15(11)20)19-7-14(19)8-22(9-19)16(23)12-5-18(6-12)10-25-17(24)21-18/h2-4,12,14H,5-10H2,1H3,(H,21,24)
InChIKeyXUHKXZJROJWZQA-UHFFFAOYSA-N
XLogP2.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156825667) is 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1ccc(C23CC2CN(C(=O)C2CC4(COC(=O)N4)C2)C3)cc1F.
What is the InChIKey of 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is XUHKXZJROJWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-11-2-3-13(4-15(11)20)19-7-14(19)8-22(9-19)16(23)12-5-18(6-12)10-25-17(24)21-18/h2-4,12,14H,5-10H2,1H3,(H,21,24).
What are the key properties of 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 344.39 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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