1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one

C27H32N2O2 — CID 169212762

IUPAC1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)(C=CN1C(=O)CCCc2ccccc21)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H32N2O2/c1-26(2,14-19-29-24-12-6-4-8-21(24)10-7-13-25(29)30)28-17-15-27(16-18-28)23-11-5-3-9-22(23)20-31-27/h3-6,8-9,11-12,14,19H,7,10,13,15-18,20H2,1-2H3
InChIKeyBZXSGBJUASSATE-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.17
Rot. Bonds3

About 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one

1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 169212762) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID169212762
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)(C=CN1C(=O)CCCc2ccccc21)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H32N2O2/c1-26(2,14-19-29-24-12-6-4-8-21(24)10-7-13-25(29)30)28-17-15-27(16-18-28)23-11-5-3-9-22(23)20-31-27/h3-6,8-9,11-12,14,19H,7,10,13,15-18,20H2,1-2H3
InChIKeyBZXSGBJUASSATE-UHFFFAOYSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 169212749
3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol
CID 142182684
3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one
CID 163458009
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylspiro[1,3-oxazole-5,4'-2,3-dihydro-1H-naphthalene]-4-one
CID 118174268
(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
CID 59320735
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
1-trimethylsilyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 134893395
1'-(3-morpholin-4-ylquinoxalin-2-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 154806757
N-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)ethanamine
CID 18700233
1'-[(5-methyl-2-phenyltriazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561371
ethane;spiro[1H-2-benzofuran-3,4'-piperidine]
CID 163403209

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 169212762) is 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one is CC(C)(C=CN1C(=O)CCCc2ccccc21)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is BZXSGBJUASSATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-26(2,14-19-29-24-12-6-4-8-21(24)10-7-13-25(29)30)28-17-15-27(16-18-28)23-11-5-3-9-22(23)20-31-27/h3-6,8-9,11-12,14,19H,7,10,13,15-18,20H2,1-2H3.
What are the key properties of 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one?
1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 416.57 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 169212762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).