(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C29H28FN3O3 — CID 92696817

IUPAC(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)/C(=C\c4cccc(F)c4)Oc4ccccc43)C[C@@H]2C)c1
InChIInChI=1S/C29H28FN3O3/c1-20-7-5-10-24(15-20)32-14-13-31(18-21(32)2)28(34)19-33-25-11-3-4-12-26(25)36-27(29(33)35)17-22-8-6-9-23(30)16-22/h3-12,15-17,21H,13-14,18-19H2,1-2H3/b27-17+/t21-/m0/s1
InChIKeyQBRQPRYHBJWVSH-XLKFHUSGSA-N
MW485.56 g/mol
LogP4.64
Rot. Bonds4

About (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 92696817) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID92696817
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)/C(=C\c4cccc(F)c4)Oc4ccccc43)C[C@@H]2C)c1
InChIInChI=1S/C29H28FN3O3/c1-20-7-5-10-24(15-20)32-14-13-31(18-21(32)2)28(34)19-33-25-11-3-4-12-26(25)36-27(29(33)35)17-22-8-6-9-23(30)16-22/h3-12,15-17,21H,13-14,18-19H2,1-2H3/b27-17+/t21-/m0/s1
InChIKeyQBRQPRYHBJWVSH-XLKFHUSGSA-N
XLogP4.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-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

(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-fluorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 45105236
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 4102185
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3500629
(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98228796
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 5146102
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 46374033
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
CID 4090726
1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 92696817) is (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1cccc(N2CCN(C(=O)CN3C(=O)/C(=C\c4cccc(F)c4)Oc4ccccc43)C[C@@H]2C)c1.
What is the InChIKey of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is QBRQPRYHBJWVSH-XLKFHUSGSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-20-7-5-10-24(15-20)32-14-13-31(18-21(32)2)28(34)19-33-25-11-3-4-12-26(25)36-27(29(33)35)17-22-8-6-9-23(30)16-22/h3-12,15-17,21H,13-14,18-19H2,1-2H3/b27-17+/t21-/m0/s1.
What are the key properties of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 485.56 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 92696817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).