3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one

C24H28FN3O2 — CID 173152505

IUPAC3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESC=CC=C(C=CC)c1coc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)n1
InChIInChI=1S/C24H28FN3O2/c1-3-8-17(9-4-2)21-16-30-24(27-21)22-12-7-13-28(22)23(29)15-19(26)14-18-10-5-6-11-20(18)25/h3-6,8-11,16,19,22H,1,7,12-15,26H2,2H3
InChIKeyLXTJBBPJPXTMAQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.58
Rot. Bonds8

About 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one

3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 173152505) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID173152505
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESC=CC=C(C=CC)c1coc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)n1
InChIInChI=1S/C24H28FN3O2/c1-3-8-17(9-4-2)21-16-30-24(27-21)22-12-7-13-28(22)23(29)15-19(26)14-18-10-5-6-11-20(18)25/h3-6,8-11,16,19,22H,1,7,12-15,26H2,2H3
InChIKeyLXTJBBPJPXTMAQ-UHFFFAOYSA-N
XLogP4.58
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;formic acid
CID 87755752
3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 173152229
3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one;formic acid
CID 173152342
(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 143151309
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 11689751
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-hepta-1,3,5-trienyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 173152280
3-amino-1-[2-[3-[(E)-3-fluorobut-2-enyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2-fluorophenyl)pentan-1-one;(3Z)-penta-1,3-diene
CID 143151273
(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70329881
3-amino-4-(2-fluorocyclohepta-1,3,6-trien-1-yl)-1-[(2S)-2-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one;formic acid
CID 143151429
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69255376

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 173152505) is 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one is C=CC=C(C=CC)c1coc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)n1.
What is the InChIKey of 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is LXTJBBPJPXTMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-3-8-17(9-4-2)21-16-30-24(27-21)22-12-7-13-28(22)23(29)15-19(26)14-18-10-5-6-11-20(18)25/h3-6,8-11,16,19,22H,1,7,12-15,26H2,2H3.
What are the key properties of 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one?
3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 409.51 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 173152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).