2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

C20H20FN3O3 — CID 75768195

IUPAC2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccccc2NC1=O
InChIInChI=1S/C20H20FN3O3/c1-20(18(25)22-16-4-2-3-5-17(16)27-20)19(26)24-12-10-23(11-13-24)15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyLVMPYCUXCGVNDZ-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.26
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 75768195) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID75768195
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccccc2NC1=O
InChIInChI=1S/C20H20FN3O3/c1-20(18(25)22-16-4-2-3-5-17(16)27-20)19(26)24-12-10-23(11-13-24)15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyLVMPYCUXCGVNDZ-UHFFFAOYSA-N
XLogP2.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796642
2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768244
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 78791442
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393
6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796387
4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
CID 1179238
N-ethyl-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-phenylcyclopropane-1-carboxamide
CID 108978238
[1-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 108973934
[4-(4-fluorophenyl)piperazin-1-yl]-phenoxazin-10-ylmethanone
CID 134275505
4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768350
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 92880608
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 75768195) is 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LVMPYCUXCGVNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-20(18(25)22-16-4-2-3-5-17(16)27-20)19(26)24-12-10-23(11-13-24)15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3,(H,22,25).
What are the key properties of 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 369.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).