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

C23H22N4O4 — CID 16675677

IUPAC1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)NC(=O)c3ccccc3O4)[nH]n2)cc1
InChIInChI=1S/C23H22N4O4/c1-30-16-8-6-15(7-9-16)18-14-19(26-25-18)22(29)27-12-10-23(11-13-27)24-21(28)17-4-2-3-5-20(17)31-23/h2-9,14H,10-13H2,1H3,(H,24,28)(H,25,26)
InChIKeyJCZGYWKXBKKGKM-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.84
Rot. Bonds3

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

1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 16675677) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID16675677
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)NC(=O)c3ccccc3O4)[nH]n2)cc1
InChIInChI=1S/C23H22N4O4/c1-30-16-8-6-15(7-9-16)18-14-19(26-25-18)22(29)27-12-10-23(11-13-27)24-21(28)17-4-2-3-5-20(17)31-23/h2-9,14H,10-13H2,1H3,(H,24,28)(H,25,26)
InChIKeyJCZGYWKXBKKGKM-UHFFFAOYSA-N
XLogP2.84
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 16675677) is 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is COc1ccc(-c2cc(C(=O)N3CCC4(CC3)NC(=O)c3ccccc3O4)[nH]n2)cc1.
What is the InChIKey of 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is JCZGYWKXBKKGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-30-16-8-6-15(7-9-16)18-14-19(26-25-18)22(29)27-12-10-23(11-13-27)24-21(28)17-4-2-3-5-20(17)31-23/h2-9,14H,10-13H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 418.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 16675677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).