1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one

C25H28FNO2 — CID 58096033

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCCC4)C3)c2)c(F)c1
InChIInChI=1S/C25H28FNO2/c1-16(2)10-24(28)20-13-18(21-7-6-17(3)11-22(21)26)12-19(14-20)23-15-25(29-27-23)8-4-5-9-25/h6-7,11-14,16H,4-5,8-10,15H2,1-3H3
InChIKeySQRANUZJUSJQMH-UHFFFAOYSA-N
MW393.50 g/mol
LogP6.47
Rot. Bonds5

About 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096033) has the molecular formula C25H28FNO2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096033
Molecular FormulaC25H28FNO2
Molecular Weight393.50 g/mol
Exact Mass393.21
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCCC4)C3)c2)c(F)c1
InChIInChI=1S/C25H28FNO2/c1-16(2)10-24(28)20-13-18(21-7-6-17(3)11-22(21)26)12-19(14-20)23-15-25(29-27-23)8-4-5-9-25/h6-7,11-14,16H,4-5,8-10,15H2,1-3H3
InChIKeySQRANUZJUSJQMH-UHFFFAOYSA-N
XLogP6.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 56.47
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-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one (CID 58096033) is 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCCC4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is SQRANUZJUSJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2/c1-16(2)10-24(28)20-13-18(21-7-6-17(3)11-22(21)26)12-19(14-20)23-15-25(29-27-23)8-4-5-9-25/h6-7,11-14,16H,4-5,8-10,15H2,1-3H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 393.50 g/mol, XLogP of 6.47, 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-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).