(2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one

C33H27ClFN3O3 — CID 46249944

About (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one

(2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 46249944) has the molecular formula C33H27ClFN3O3 and a molecular weight of 568.05 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
• PubChem CID: 46249944
• Molecular Formula: C33H27ClFN3O3
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.17
• IUPAC Name: (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
• SMILES: O=C(c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C33H27ClFN3O3/c34-26-6-4-8-28(21-26)36-15-17-37(18-16-36)32(39)25-13-11-23(12-14-25)20-31-33(40)38(22-24-5-3-7-27(35)19-24)29-9-1-2-10-30(29)41-31/h1-14,19-21H,15-18,22H2/b31-20-
• InChIKey: PLTVZBKWQVDTQV-GTWSWNCMSA-N
• XLogP: 6.41
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?

The IUPAC name of (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one (CID 46249944) is (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?

The canonical SMILES for (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one is O=C(c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?

The InChIKey is PLTVZBKWQVDTQV-GTWSWNCMSA-N. The full InChI is InChI=1S/C33H27ClFN3O3/c34-26-6-4-8-28(21-26)36-15-17-37(18-16-36)32(39)25-13-11-23(12-14-25)20-31-33(40)38(22-24-5-3-7-27(35)19-24)29-9-1-2-10-30(29)41-31/h1-14,19-21H,15-18,22H2/b31-20-.

What are the key properties of (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?

(2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 568.05 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46249944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).