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

C20H19ClFN3O3 — CID 75796642

IUPAC6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C20H19ClFN3O3/c1-20(18(26)23-16-12-13(21)2-7-17(16)28-20)19(27)25-10-8-24(9-11-25)15-5-3-14(22)4-6-15/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyFAXSOUOHLIEENJ-UHFFFAOYSA-N
MW403.84 g/mol
LogP2.92
Rot. Bonds2

About 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 75796642) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID75796642
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C20H19ClFN3O3/c1-20(18(26)23-16-12-13(21)2-7-17(16)28-20)19(27)25-10-8-24(9-11-25)15-5-3-14(22)4-6-15/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyFAXSOUOHLIEENJ-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 52.92
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

2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75768195
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
2,6-dimethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768589
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 78791442
6-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796411
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068946
2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768244
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 75796642) is 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FAXSOUOHLIEENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-20(18(26)23-16-12-13(21)2-7-17(16)28-20)19(27)25-10-8-24(9-11-25)15-5-3-14(22)4-6-15/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 403.84 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75796642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).