6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one

C24H25FN2O3 — CID 59629991

IUPAC6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O3/c1-17(28)20-6-9-22-23(16-20)30-24(29)27(22)13-3-2-12-26-14-10-19(11-15-26)18-4-7-21(25)8-5-18/h4-10,16H,2-3,11-15H2,1H3
InChIKeyDIWIOERUEWEFBJ-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.51
Rot. Bonds7

About 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one

6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 59629991) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID59629991
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O3/c1-17(28)20-6-9-22-23(16-20)30-24(29)27(22)13-3-2-12-26-14-10-19(11-15-26)18-4-7-21(25)8-5-18/h4-10,16H,2-3,11-15H2,1H3
InChIKeyDIWIOERUEWEFBJ-UHFFFAOYSA-N
XLogP4.51
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
3-Benzoyl-3H-benzooxazol-2-one
CID 689063
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
3-[2-(4-Methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 2811643

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 59629991) is 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is DIWIOERUEWEFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-17(28)20-6-9-22-23(16-20)30-24(29)27(22)13-3-2-12-26-14-10-19(11-15-26)18-4-7-21(25)8-5-18/h4-10,16H,2-3,11-15H2,1H3.
What are the key properties of 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 408.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59629991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).