5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one

C33H32FN7O3 — CID 156853596

IUPAC5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one
SMILESNC1CN(Cc2cccc3ncccc23)C(=O)CN1C(=O)CN(Cc1cc(-c2ccc(F)cc2)no1)NCc1ccccc1
InChIInChI=1S/C33H32FN7O3/c34-26-13-11-24(12-14-26)30-16-27(44-38-30)19-40(37-17-23-6-2-1-3-7-23)21-33(43)41-22-32(42)39(20-31(41)35)18-25-8-4-10-29-28(25)9-5-15-36-29/h1-16,31,37H,17-22,35H2
InChIKeyXFQTVGYGMAHJAL-UHFFFAOYSA-N
MW593.66 g/mol
LogP3.69
Rot. Bonds10

About 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one

5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one (PubChem CID 156853596) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one
PubChem CID156853596
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Name5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one
SMILESNC1CN(Cc2cccc3ncccc23)C(=O)CN1C(=O)CN(Cc1cc(-c2ccc(F)cc2)no1)NCc1ccccc1
InChIInChI=1S/C33H32FN7O3/c34-26-13-11-24(12-14-26)30-16-27(44-38-30)19-40(37-17-23-6-2-1-3-7-23)21-33(43)41-22-32(42)39(20-31(41)35)18-25-8-4-10-29-28(25)9-5-15-36-29/h1-16,31,37H,17-22,35H2
InChIKeyXFQTVGYGMAHJAL-UHFFFAOYSA-N
XLogP3.69
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
The IUPAC name of 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one (CID 156853596) is 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one.
What is the SMILES notation for 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
The canonical SMILES for 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one is NC1CN(Cc2cccc3ncccc23)C(=O)CN1C(=O)CN(Cc1cc(-c2ccc(F)cc2)no1)NCc1ccccc1.
What is the InChIKey of 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
The InChIKey is XFQTVGYGMAHJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c34-26-13-11-24(12-14-26)30-16-27(44-38-30)19-40(37-17-23-6-2-1-3-7-23)21-33(43)41-22-32(42)39(20-31(41)35)18-25-8-4-10-29-28(25)9-5-15-36-29/h1-16,31,37H,17-22,35H2.
What are the key properties of 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one has a molecular weight of 593.66 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-[(benzylamino)-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one is sourced from PubChem (CID 156853596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).