1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone

C18H26N2O2 — CID 134792206

IUPAC1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone
SMILESCCCN1CCC2(CCN(C(C)=O)CC2)Oc2ccccc21
InChIInChI=1S/C18H26N2O2/c1-3-11-20-14-10-18(8-12-19(13-9-18)15(2)21)22-17-7-5-4-6-16(17)20/h4-7H,3,8-14H2,1-2H3
InChIKeySKTYFMPOAYFWGJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.07
Rot. Bonds2

About 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone

1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone (PubChem CID 134792206) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone
PubChem CID134792206
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone
SMILESCCCN1CCC2(CCN(C(C)=O)CC2)Oc2ccccc21
InChIInChI=1S/C18H26N2O2/c1-3-11-20-14-10-18(8-12-19(13-9-18)15(2)21)22-17-7-5-4-6-16(17)20/h4-7H,3,8-14H2,1-2H3
InChIKeySKTYFMPOAYFWGJ-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone (CID 134792206) is 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone is CCCN1CCC2(CCN(C(C)=O)CC2)Oc2ccccc21.
What is the InChIKey of 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone?
The InChIKey is SKTYFMPOAYFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-11-20-14-10-18(8-12-19(13-9-18)15(2)21)22-17-7-5-4-6-16(17)20/h4-7H,3,8-14H2,1-2H3.
What are the key properties of 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone?
1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone has a molecular weight of 302.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 134792206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).