methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

C28H28FN3O3 — CID 58870692

IUPACmethyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3Cc4ccccc43)cc2F)CC1
InChIInChI=1S/C28H28FN3O3/c1-35-28(34)26(19-7-3-2-4-8-19)32-15-13-31(14-16-32)25-12-11-21(18-24(25)29)30-27(33)23-17-20-9-5-6-10-22(20)23/h2-12,18,23,26H,13-17H2,1H3,(H,30,33)
InChIKeyYJYMIFIIRFDSBL-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58870692) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID58870692
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Namemethyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3Cc4ccccc43)cc2F)CC1
InChIInChI=1S/C28H28FN3O3/c1-35-28(34)26(19-7-3-2-4-8-19)32-15-13-31(14-16-32)25-12-11-21(18-24(25)29)30-27(33)23-17-20-9-5-6-10-22(20)23/h2-12,18,23,26H,13-17H2,1H3,(H,30,33)
InChIKeyYJYMIFIIRFDSBL-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate 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

methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N,2-diphenylacetamide
CID 55470526
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
CID 58870663
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
CID 67678449
N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395901
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
CID 177335203
CID 177335203
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-methoxyphenyl]cyclopentanecarboxamide
CID 58870702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (CID 58870692) is methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3Cc4ccccc43)cc2F)CC1.
What is the InChIKey of methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is YJYMIFIIRFDSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-35-28(34)26(19-7-3-2-4-8-19)32-15-13-31(14-16-32)25-12-11-21(18-24(25)29)30-27(33)23-17-20-9-5-6-10-22(20)23/h2-12,18,23,26H,13-17H2,1H3,(H,30,33).
What are the key properties of methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 473.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58870692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).