1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C22H19FN4O3 — CID 95808022

IUPAC1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)Oc2ccccc21
InChIInChI=1S/C22H19FN4O3/c23-15-7-5-14(6-8-15)17-13-18(26-25-17)21(29)27-11-9-22(10-12-27)24-20(28)16-3-1-2-4-19(16)30-22/h1-8,13H,9-12H2,(H,24,28)(H,25,26)
InChIKeyCKXPYPJUWDCHLS-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.97
Rot. Bonds2

About 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 95808022) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID95808022
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)Oc2ccccc21
InChIInChI=1S/C22H19FN4O3/c23-15-7-5-14(6-8-15)17-13-18(26-25-17)21(29)27-11-9-22(10-12-27)24-20(28)16-3-1-2-4-19(16)30-22/h1-8,13H,9-12H2,(H,24,28)(H,25,26)
InChIKeyCKXPYPJUWDCHLS-UHFFFAOYSA-N
XLogP2.97
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 95808022) is 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is CKXPYPJUWDCHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-15-7-5-14(6-8-15)17-13-18(26-25-17)21(29)27-11-9-22(10-12-27)24-20(28)16-3-1-2-4-19(16)30-22/h1-8,13H,9-12H2,(H,24,28)(H,25,26).
What are the key properties of 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 406.42 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 95808022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).