benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate

C29H30N2O4 — CID 23109320

IUPACbenzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(CCc1ccccc1)C(=O)c1ccccc1O2
InChIInChI=1S/C29H30N2O4/c32-27-25-13-7-8-14-26(25)35-29(22-31(27)18-15-23-9-3-1-4-10-23)16-19-30(20-17-29)28(33)34-21-24-11-5-2-6-12-24/h1-14H,15-22H2
InChIKeySBPWBQWEQKPIJA-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.94
Rot. Bonds5

About benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate

benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate (PubChem CID 23109320) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
PubChem CID23109320
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namebenzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(CCc1ccccc1)C(=O)c1ccccc1O2
InChIInChI=1S/C29H30N2O4/c32-27-25-13-7-8-14-26(25)35-29(22-31(27)18-15-23-9-3-1-4-10-23)16-19-30(20-17-29)28(33)34-21-24-11-5-2-6-12-24/h1-14H,15-22H2
InChIKeySBPWBQWEQKPIJA-UHFFFAOYSA-N
XLogP4.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178030777
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 59898585
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 153291098
benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 56763739

Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate (CID 23109320) is benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CN(CCc1ccccc1)C(=O)c1ccccc1O2.
What is the InChIKey of benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is SBPWBQWEQKPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-27-25-13-7-8-14-26(25)35-29(22-31(27)18-15-23-9-3-1-4-10-23)16-19-30(20-17-29)28(33)34-21-24-11-5-2-6-12-24/h1-14H,15-22H2.
What are the key properties of benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate?
benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 23109320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).