1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one

C20H23N3O2 — CID 134798812

IUPAC1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
SMILESCN(C)c1ccc(CN2CCC3(C2)NC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C20H23N3O2/c1-22(2)16-9-7-15(8-10-16)13-23-12-11-20(14-23)21-19(24)17-5-3-4-6-18(17)25-20/h3-10H,11-14H2,1-2H3,(H,21,24)
InChIKeyXBBAWQJMDXFJSB-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.48
Rot. Bonds3

About 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one

1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one (PubChem CID 134798812) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
PubChem CID134798812
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
SMILESCN(C)c1ccc(CN2CCC3(C2)NC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C20H23N3O2/c1-22(2)16-9-7-15(8-10-16)13-23-12-11-20(14-23)21-19(24)17-5-3-4-6-18(17)25-20/h3-10H,11-14H2,1-2H3,(H,21,24)
InChIKeyXBBAWQJMDXFJSB-UHFFFAOYSA-N
XLogP2.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134793232
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
CID 134795302
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134791894
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16669352
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
1'-(quinolin-8-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126470315
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid
CID 123336038
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 16672399

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one (CID 134798812) is 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one is CN(C)c1ccc(CN2CCC3(C2)NC(=O)c2ccccc2O3)cc1.
What is the InChIKey of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
The InChIKey is XBBAWQJMDXFJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22(2)16-9-7-15(8-10-16)13-23-12-11-20(14-23)21-19(24)17-5-3-4-6-18(17)25-20/h3-10H,11-14H2,1-2H3,(H,21,24).
What are the key properties of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one has a molecular weight of 337.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 134798812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).