3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide

C25H29FN2O2 — CID 42632643

IUPAC3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC4(CCCCC4)C3)c2)c(F)c1
InChIInChI=1S/C25H29FN2O2/c1-16(2)27-24(29)20-13-18(21-8-7-17(3)11-22(21)26)12-19(14-20)23-15-25(30-28-23)9-5-4-6-10-25/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,27,29)
InChIKeyRYUNNSXUEDWNRT-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.77
Rot. Bonds4

About 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide

3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide (PubChem CID 42632643) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide
PubChem CID42632643
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC4(CCCCC4)C3)c2)c(F)c1
InChIInChI=1S/C25H29FN2O2/c1-16(2)27-24(29)20-13-18(21-8-7-17(3)11-22(21)26)12-19(14-20)23-15-25(30-28-23)9-5-4-6-10-25/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,27,29)
InChIKeyRYUNNSXUEDWNRT-UHFFFAOYSA-N
XLogP5.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide (CID 42632643) is 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide is Cc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC4(CCCCC4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide?
The InChIKey is RYUNNSXUEDWNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-16(2)27-24(29)20-13-18(21-8-7-17(3)11-22(21)26)12-19(14-20)23-15-25(30-28-23)9-5-4-6-10-25/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,27,29).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide?
3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide has a molecular weight of 408.52 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42632643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).