6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C22H19ClN4O3 — CID 59144570

IUPAC6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cccc(-c4ccn[nH]4)c3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O3/c23-16-4-5-19-17(13-16)20(28)25-22(30-19)7-10-27(11-8-22)21(29)15-3-1-2-14(12-15)18-6-9-24-26-18/h1-6,9,12-13H,7-8,10-11H2,(H,24,26)(H,25,28)
InChIKeyNSWWTBKVBNPUHU-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.48
Rot. Bonds2

About 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144570) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144570
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cccc(-c4ccn[nH]4)c3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O3/c23-16-4-5-19-17(13-16)20(28)25-22(30-19)7-10-27(11-8-22)21(29)15-3-1-2-14(12-15)18-6-9-24-26-18/h1-6,9,12-13H,7-8,10-11H2,(H,24,26)(H,25,28)
InChIKeyNSWWTBKVBNPUHU-UHFFFAOYSA-N
XLogP3.48
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one with MolForge

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Related Compounds

6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69071495
(4-hydroxypiperidin-1-yl)-[3-(1H-pyrazol-5-yl)phenyl]methanone
CID 119070239
[2-[3-(1H-pyrazol-5-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 28881895
1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid
CID 59144576
1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144600
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
6-ethyl-1'-(7-ethyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144669
6-ethyl-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144580
1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608428
1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144562
1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 91373216
6-chloro-1'-(naphthalene-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758396

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144570) is 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3cccc(-c4ccn[nH]4)c3)CC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is NSWWTBKVBNPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c23-16-4-5-19-17(13-16)20(28)25-22(30-19)7-10-27(11-8-22)21(29)15-3-1-2-14(12-15)18-6-9-24-26-18/h1-6,9,12-13H,7-8,10-11H2,(H,24,26)(H,25,28).
What are the key properties of 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 422.87 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).