2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one

C21H24FN3O2 — CID 14304624

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O2/c22-16-7-9-17(10-8-16)25-14-12-24(13-15-25)11-3-6-20-21(26)23-18-4-1-2-5-19(18)27-20/h1-2,4-5,7-10,20H,3,6,11-15H2,(H,23,26)
InChIKeyYLVJWWBFPHEWHR-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.13
Rot. Bonds5

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 14304624) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
PubChem CID14304624
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O2/c22-16-7-9-17(10-8-16)25-14-12-24(13-15-25)11-3-6-20-21(26)23-18-4-1-2-5-19(18)27-20/h1-2,4-5,7-10,20H,3,6,11-15H2,(H,23,26)
InChIKeyYLVJWWBFPHEWHR-UHFFFAOYSA-N
XLogP3.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
CID 14304653
ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 14304629
4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 58511904
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate
CID 58511883
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate
CID 58511927
2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186547
6-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;hydrochloride
CID 69114845
(2R)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95035159
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 70669729
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 54212496

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one (CID 14304624) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1CCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YLVJWWBFPHEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-16-7-9-17(10-8-16)25-14-12-24(13-15-25)11-3-6-20-21(26)23-18-4-1-2-5-19(18)27-20/h1-2,4-5,7-10,20H,3,6,11-15H2,(H,23,26).
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 369.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 14304624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).