1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one

C18H26N2O — CID 134789320

IUPAC1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESCC(C)CCN1CCC2(Cc3ccccc3CNC2=O)C1
InChIInChI=1S/C18H26N2O/c1-14(2)7-9-20-10-8-18(13-20)11-15-5-3-4-6-16(15)12-19-17(18)21/h3-6,14H,7-13H2,1-2H3,(H,19,21)
InChIKeyZHKDSKFXUFVVDV-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.60
Rot. Bonds3

About 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one

1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (PubChem CID 134789320) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
PubChem CID134789320
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESCC(C)CCN1CCC2(Cc3ccccc3CNC2=O)C1
InChIInChI=1S/C18H26N2O/c1-14(2)7-9-20-10-8-18(13-20)11-15-5-3-4-6-16(15)12-19-17(18)21/h3-6,14H,7-13H2,1-2H3,(H,19,21)
InChIKeyZHKDSKFXUFVVDV-UHFFFAOYSA-N
XLogP2.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788831
1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134791226
1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788937
1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788931
1'-(1H-indol-3-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134790387
1'-[(2-methylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789608
1'-[(1-methylimidazol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 97452734
1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788355
1'-(cyclohexylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134788002
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789298
1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 155901788
1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134791241

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (CID 134789320) is 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is CC(C)CCN1CCC2(Cc3ccccc3CNC2=O)C1.
What is the InChIKey of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The InChIKey is ZHKDSKFXUFVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14(2)7-9-20-10-8-18(13-20)11-15-5-3-4-6-16(15)12-19-17(18)21/h3-6,14H,7-13H2,1-2H3,(H,19,21).
What are the key properties of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one has a molecular weight of 286.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is sourced from PubChem (CID 134789320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).