3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide

C24H27FN2O2 — CID 42632644

IUPAC3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC4(CCCC4)C3)c2)c(F)c1
InChIInChI=1S/C24H27FN2O2/c1-15(2)26-23(28)19-12-17(20-7-6-16(3)10-21(20)25)11-18(13-19)22-14-24(29-27-22)8-4-5-9-24/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,26,28)
InChIKeyGXNVTJMLVVTEOK-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.38
Rot. Bonds4

About 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide

3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide (PubChem CID 42632644) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide
PubChem CID42632644
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC4(CCCC4)C3)c2)c(F)c1
InChIInChI=1S/C24H27FN2O2/c1-15(2)26-23(28)19-12-17(20-7-6-16(3)10-21(20)25)11-18(13-19)22-14-24(29-27-22)8-4-5-9-24/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,26,28)
InChIKeyGXNVTJMLVVTEOK-UHFFFAOYSA-N
XLogP5.38
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.38
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[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide (CID 42632644) is 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide is Cc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC4(CCCC4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide?
The InChIKey is GXNVTJMLVVTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-15(2)26-23(28)19-12-17(20-7-6-16(3)10-21(20)25)11-18(13-19)22-14-24(29-27-22)8-4-5-9-24/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,26,28).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide?
3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide has a molecular weight of 394.49 g/mol, XLogP of 5.38, 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[4.4]non-2-en-3-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42632644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).