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

C26H33FN4O3 — CID 5062227

IUPAC2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCN1CCN(c3ccccc3F)CC1)C(=O)CO2
InChIInChI=1S/C26H33FN4O3/c1-26(2,3)19-8-9-23-22(16-19)31(25(33)18-34-23)17-24(32)28-10-11-29-12-14-30(15-13-29)21-7-5-4-6-20(21)27/h4-9,16H,10-15,17-18H2,1-3H3,(H,28,32)
InChIKeyPUUCFVZSCNINNC-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.79
Rot. Bonds6

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

2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide (PubChem CID 5062227) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide
PubChem CID5062227
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCN1CCN(c3ccccc3F)CC1)C(=O)CO2
InChIInChI=1S/C26H33FN4O3/c1-26(2,3)19-8-9-23-22(16-19)31(25(33)18-34-23)17-24(32)28-10-11-29-12-14-30(15-13-29)21-7-5-4-6-20(21)27/h4-9,16H,10-15,17-18H2,1-3H3,(H,28,32)
InChIKeyPUUCFVZSCNINNC-UHFFFAOYSA-N
XLogP2.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide (CID 5062227) is 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCN1CCN(c3ccccc3F)CC1)C(=O)CO2.
What is the InChIKey of 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The InChIKey is PUUCFVZSCNINNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-26(2,3)19-8-9-23-22(16-19)31(25(33)18-34-23)17-24(32)28-10-11-29-12-14-30(15-13-29)21-7-5-4-6-20(21)27/h4-9,16H,10-15,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide has a molecular weight of 468.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 5062227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).