2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide

C26H33FN4O3 — CID 6624416

IUPAC2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCN(c3ccccc3F)CC2)C1=O
InChIInChI=1S/C26H33FN4O3/c1-3-23-26(33)31(22-17-19(2)9-10-24(22)34-23)18-25(32)28-11-6-12-29-13-15-30(16-14-29)21-8-5-4-7-20(21)27/h4-5,7-10,17,23H,3,6,11-16,18H2,1-2H3,(H,28,32)
InChIKeyNMLFPFRYGVMUOH-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.97
Rot. Bonds8

About 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide

2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 6624416) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
PubChem CID6624416
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCN(c3ccccc3F)CC2)C1=O
InChIInChI=1S/C26H33FN4O3/c1-3-23-26(33)31(22-17-19(2)9-10-24(22)34-23)18-25(32)28-11-6-12-29-13-15-30(16-14-29)21-8-5-4-7-20(21)27/h4-5,7-10,17,23H,3,6,11-16,18H2,1-2H3,(H,28,32)
InChIKeyNMLFPFRYGVMUOH-UHFFFAOYSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
The IUPAC name of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide (CID 6624416) is 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
The canonical SMILES for 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide is CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCN(c3ccccc3F)CC2)C1=O.
What is the InChIKey of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
The InChIKey is NMLFPFRYGVMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-3-23-26(33)31(22-17-19(2)9-10-24(22)34-23)18-25(32)28-11-6-12-29-13-15-30(16-14-29)21-8-5-4-7-20(21)27/h4-5,7-10,17,23H,3,6,11-16,18H2,1-2H3,(H,28,32).
What are the key properties of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 468.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 6624416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).