N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide

C22H21FN4O3 — CID 59281346

IUPACN-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3/c1-13-21(16-5-8-19-18(11-16)25-20(29)12-30-19)22(15-3-6-17(23)7-4-15)27(26-13)10-9-24-14(2)28/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyZZAITVDFADQYRZ-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.13
Rot. Bonds5

About N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide

N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide (PubChem CID 59281346) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide
PubChem CID59281346
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3/c1-13-21(16-5-8-19-18(11-16)25-20(29)12-30-19)22(15-3-6-17(23)7-4-15)27(26-13)10-9-24-14(2)28/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyZZAITVDFADQYRZ-UHFFFAOYSA-N
XLogP3.13
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide (CID 59281346) is N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide is CC(=O)NCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide?
The InChIKey is ZZAITVDFADQYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-21(16-5-8-19-18(11-16)25-20(29)12-30-19)22(15-3-6-17(23)7-4-15)27(26-13)10-9-24-14(2)28/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide?
N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide has a molecular weight of 408.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 59281346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).