4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C27H26FN5O2 — CID 53070039

IUPAC4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C27H26FN5O2/c28-22-12-10-20(11-13-22)18-29-27(35)32-16-14-31(15-17-32)25-26(34)33(19-21-6-2-1-3-7-21)24-9-5-4-8-23(24)30-25/h1-13H,14-19H2,(H,29,35)
InChIKeyVVVAXGFCTJRRJW-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.62
Rot. Bonds5

About 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 53070039) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID53070039
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C27H26FN5O2/c28-22-12-10-20(11-13-22)18-29-27(35)32-16-14-31(15-17-32)25-26(34)33(19-21-6-2-1-3-7-21)24-9-5-4-8-23(24)30-25/h1-13H,14-19H2,(H,29,35)
InChIKeyVVVAXGFCTJRRJW-UHFFFAOYSA-N
XLogP3.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carboxamide
CID 53070083
1-benzyl-3-[4-(2-fluorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837561
1-benzyl-3-[4-(3-fluorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837506
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732
1-benzyl-3-[4-(cyclobutanecarbonyl)piperazin-1-yl]quinoxalin-2-one
CID 50837523
1-benzyl-3-piperidin-1-ylquinoxalin-2-one
CID 174769757
1-benzyl-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoxalin-2-one
CID 46393085
N-(2,4-dimethylphenyl)-4-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperazine-1-carboxamide
CID 53070136
N-(2,4-difluorophenyl)-4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carboxamide
CID 53070100
N-(2,5-difluorophenyl)-4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carboxamide
CID 53070091
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
CID 110168643
N-benzyl-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 651770

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 53070039) is 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1.
What is the InChIKey of 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is VVVAXGFCTJRRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c28-22-12-10-20(11-13-22)18-29-27(35)32-16-14-31(15-17-32)25-26(34)33(19-21-6-2-1-3-7-21)24-9-5-4-8-23(24)30-25/h1-13H,14-19H2,(H,29,35).
What are the key properties of 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 53070039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).