2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone

C32H39N3O2 — CID 71718583

IUPAC2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CCc2cccnc2)c2ccccc2O3)cc1
InChIInChI=1S/C32H39N3O2/c1-31(2,3)27-12-10-25(11-13-27)23-30(36)35-21-16-32(17-22-35)15-20-34(19-14-26-7-6-18-33-24-26)28-8-4-5-9-29(28)37-32/h4-13,18,24H,14-17,19-23H2,1-3H3
InChIKeyVPKDGZDFHMHVRF-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.81
Rot. Bonds5

About 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone

2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 71718583) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
PubChem CID71718583
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CCc2cccnc2)c2ccccc2O3)cc1
InChIInChI=1S/C32H39N3O2/c1-31(2,3)27-12-10-25(11-13-27)23-30(36)35-21-16-32(17-22-35)15-20-34(19-14-26-7-6-18-33-24-26)28-8-4-5-9-29(28)37-32/h4-13,18,24H,14-17,19-23H2,1-3H3
InChIKeyVPKDGZDFHMHVRF-UHFFFAOYSA-N
XLogP5.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone (CID 71718583) is 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone is CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CCc2cccnc2)c2ccccc2O3)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is VPKDGZDFHMHVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-31(2,3)27-12-10-25(11-13-27)23-30(36)35-21-16-32(17-22-35)15-20-34(19-14-26-7-6-18-33-24-26)28-8-4-5-9-29(28)37-32/h4-13,18,24H,14-17,19-23H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 497.68 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[5-(2-pyridin-3-ylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 71718583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).