5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one

C19H25F2NO4 — CID 168720291

IUPAC5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCC2(CC1)OCCO2)C1CC=C(C)C(=O)C1
InChIInChI=1S/C19H25F2NO4/c1-13-3-4-15(11-16(13)23)14(2)12-19(20,21)17(24)22-7-5-18(6-8-22)25-9-10-26-18/h3,15H,2,4-12H2,1H3
InChIKeyMSHRBHMFJKACOL-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.86
Rot. Bonds4

About 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one

5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 168720291) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID168720291
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCC2(CC1)OCCO2)C1CC=C(C)C(=O)C1
InChIInChI=1S/C19H25F2NO4/c1-13-3-4-15(11-16(13)23)14(2)12-19(20,21)17(24)22-7-5-18(6-8-22)25-9-10-26-18/h3,15H,2,4-12H2,1H3
InChIKeyMSHRBHMFJKACOL-UHFFFAOYSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one (CID 168720291) is 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one is C=C(CC(F)(F)C(=O)N1CCC2(CC1)OCCO2)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is MSHRBHMFJKACOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-13-3-4-15(11-16(13)23)14(2)12-19(20,21)17(24)22-7-5-18(6-8-22)25-9-10-26-18/h3,15H,2,4-12H2,1H3.
What are the key properties of 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 369.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 168720291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).