1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one

C27H36N2O3 — CID 134793707

IUPAC1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)C(C)(C)C)CC2)Oc2ccccc21
InChIInChI=1S/C27H36N2O3/c1-5-31-23-12-8-6-10-21(23)20-29-19-16-27(32-24-13-9-7-11-22(24)29)14-17-28(18-15-27)25(30)26(2,3)4/h6-13H,5,14-20H2,1-4H3
InChIKeyVJSPMGPGKJHVRS-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.28
Rot. Bonds4

About 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one

1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one (PubChem CID 134793707) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one
PubChem CID134793707
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)C(C)(C)C)CC2)Oc2ccccc21
InChIInChI=1S/C27H36N2O3/c1-5-31-23-12-8-6-10-21(23)20-29-19-16-27(32-24-13-9-7-11-22(24)29)14-17-28(18-15-27)25(30)26(2,3)4/h6-13H,5,14-20H2,1-4H3
InChIKeyVJSPMGPGKJHVRS-UHFFFAOYSA-N
XLogP5.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one (CID 134793707) is 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one is CCOc1ccccc1CN1CCC2(CCN(C(=O)C(C)(C)C)CC2)Oc2ccccc21.
What is the InChIKey of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VJSPMGPGKJHVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-5-31-23-12-8-6-10-21(23)20-29-19-16-27(32-24-13-9-7-11-22(24)29)14-17-28(18-15-27)25(30)26(2,3)4/h6-13H,5,14-20H2,1-4H3.
What are the key properties of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one?
1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one has a molecular weight of 436.60 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134793707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).