1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one

C19H18N2O3 — CID 134794243

IUPAC1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(C(=O)c3ccccc3)C2)COc2ccccc21
InChIInChI=1S/C19H18N2O3/c22-17-15-8-4-5-9-16(15)24-13-19(20-17)10-11-21(12-19)18(23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)
InChIKeyYWQRZSQXFASHRZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.09
Rot. Bonds1

About 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one

1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (PubChem CID 134794243) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.

Molecular Properties

Compound Name1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
PubChem CID134794243
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(C(=O)c3ccccc3)C2)COc2ccccc21
InChIInChI=1S/C19H18N2O3/c22-17-15-8-4-5-9-16(15)24-13-19(20-17)10-11-21(12-19)18(23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)
InChIKeyYWQRZSQXFASHRZ-UHFFFAOYSA-N
XLogP2.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(cyclopentanecarbonyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134795741
(3S)-1'-(pyridine-2-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576146
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793510
1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794729
1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794713
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 110063336
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
1'-(4-methoxybenzoyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 134795655
(3R)-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92605253
1'-(2-methylpyridine-3-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235901
CID 134794368
CID 134794368
CID 134790967
CID 134790967

Frequently Asked Questions

What is the IUPAC name of 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The IUPAC name of 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (CID 134794243) is 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.
What is the SMILES notation for 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The canonical SMILES for 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is O=C1NC2(CCN(C(=O)c3ccccc3)C2)COc2ccccc21.
What is the InChIKey of 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The InChIKey is YWQRZSQXFASHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-17-15-8-4-5-9-16(15)24-13-19(20-17)10-11-21(12-19)18(23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22).
What are the key properties of 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one has a molecular weight of 322.36 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is sourced from PubChem (CID 134794243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).