1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one

C18H18N2O2 — CID 134795302

IUPAC1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
SMILESCc1ccc(CN2CC3(C2)NC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C18H18N2O2/c1-13-6-8-14(9-7-13)10-20-11-18(12-20)19-17(21)15-4-2-3-5-16(15)22-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyOWARTYSLZDIZDH-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.33
Rot. Bonds2

About 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one

1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one (PubChem CID 134795302) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one.

Molecular Properties

Compound Name1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
PubChem CID134795302
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
SMILESCc1ccc(CN2CC3(C2)NC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C18H18N2O2/c1-13-6-8-14(9-7-13)10-20-11-18(12-20)19-17(21)15-4-2-3-5-16(15)22-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyOWARTYSLZDIZDH-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134798812
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134793232
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
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
CID 6925492
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16669352
(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 95855113
4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 599923
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-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one?
The IUPAC name of 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one (CID 134795302) is 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one.
What is the SMILES notation for 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one?
The canonical SMILES for 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one is Cc1ccc(CN2CC3(C2)NC(=O)c2ccccc2O3)cc1.
What is the InChIKey of 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one?
The InChIKey is OWARTYSLZDIZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-6-8-14(9-7-13)10-20-11-18(12-20)19-17(21)15-4-2-3-5-16(15)22-18/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one?
1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one has a molecular weight of 294.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one is sourced from PubChem (CID 134795302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).