1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one

C24H26FNO2 — CID 58096096

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCC4)C3)c2)c(F)c1
InChIInChI=1S/C24H26FNO2/c1-15(2)9-23(27)19-12-17(20-6-5-16(3)10-21(20)25)11-18(13-19)22-14-24(28-26-22)7-4-8-24/h5-6,10-13,15H,4,7-9,14H2,1-3H3
InChIKeyUKRZLNQIUWSBEH-UHFFFAOYSA-N
MW379.48 g/mol
LogP6.08
Rot. Bonds5

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096096) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096096
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCC4)C3)c2)c(F)c1
InChIInChI=1S/C24H26FNO2/c1-15(2)9-23(27)19-12-17(20-6-5-16(3)10-21(20)25)11-18(13-19)22-14-24(28-26-22)7-4-8-24/h5-6,10-13,15H,4,7-9,14H2,1-3H3
InChIKeyUKRZLNQIUWSBEH-UHFFFAOYSA-N
XLogP6.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one (CID 58096096) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCC4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is UKRZLNQIUWSBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2/c1-15(2)9-23(27)19-12-17(20-6-5-16(3)10-21(20)25)11-18(13-19)22-14-24(28-26-22)7-4-8-24/h5-6,10-13,15H,4,7-9,14H2,1-3H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 379.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).