1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one

C19H26N2O4 — CID 95853985

IUPAC1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2
InChIInChI=1S/C19H26N2O4/c1-15(22)21-13-16-5-3-4-6-17(16)25-19(14-21)8-10-20(11-9-19)18(23)7-12-24-2/h3-6H,7-14H2,1-2H3
InChIKeyNBZKWMNCCKMUHJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.83
Rot. Bonds3

About 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one

1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one (PubChem CID 95853985) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
PubChem CID95853985
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2
InChIInChI=1S/C19H26N2O4/c1-15(22)21-13-16-5-3-4-6-17(16)25-19(14-21)8-10-20(11-9-19)18(23)7-12-24-2/h3-6H,7-14H2,1-2H3
InChIKeyNBZKWMNCCKMUHJ-UHFFFAOYSA-N
XLogP1.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one (CID 95853985) is 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one is COCCC(=O)N1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2.
What is the InChIKey of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
The InChIKey is NBZKWMNCCKMUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-15(22)21-13-16-5-3-4-6-17(16)25-19(14-21)8-10-20(11-9-19)18(23)7-12-24-2/h3-6H,7-14H2,1-2H3.
What are the key properties of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one has a molecular weight of 346.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 95853985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).