(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one

C18H20N4O3 — CID 95807966

IUPAC(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
SMILESCc1nn(C)cc1C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1O2
InChIInChI=1S/C18H20N4O3/c1-12-14(10-21(2)20-12)17(24)22-9-5-8-18(11-22)19-16(23)13-6-3-4-7-15(13)25-18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,23)/t18-/m1/s1
InChIKeyVKNZKZMKOBNJCF-GOSISDBHSA-N
MW340.38 g/mol
LogP1.48
Rot. Bonds1

About (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one

(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one (PubChem CID 95807966) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one.

Molecular Properties

Compound Name(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
PubChem CID95807966
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
SMILESCc1nn(C)cc1C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1O2
InChIInChI=1S/C18H20N4O3/c1-12-14(10-21(2)20-12)17(24)22-9-5-8-18(11-22)19-16(23)13-6-3-4-7-15(13)25-18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,23)/t18-/m1/s1
InChIKeyVKNZKZMKOBNJCF-GOSISDBHSA-N
XLogP1.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 110219417
1'-(4-methoxybenzoyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 134795655
9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 102801969
1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 110219409
1'-(2-methylpyridine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213186
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
1-(1,3-dimethylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 75513234
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213188
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
The IUPAC name of (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one (CID 95807966) is (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one.
What is the SMILES notation for (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
The canonical SMILES for (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one is Cc1nn(C)cc1C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1O2.
What is the InChIKey of (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
The InChIKey is VKNZKZMKOBNJCF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-14(10-21(2)20-12)17(24)22-9-5-8-18(11-22)19-16(23)13-6-3-4-7-15(13)25-18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,23)/t18-/m1/s1.
What are the key properties of (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one has a molecular weight of 340.38 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one is sourced from PubChem (CID 95807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).