1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one

C18H26N2O — CID 118740600

IUPAC1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2CC2(CCN(C)C2)C1
InChIInChI=1S/C18H26N2O/c1-3-6-17(21)20-12-16-8-5-4-7-15(16)11-18(14-20)9-10-19(2)13-18/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyUIJMDNWHCKQIKR-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.69
Rot. Bonds2

About 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one

1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one (PubChem CID 118740600) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one
PubChem CID118740600
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2CC2(CCN(C)C2)C1
InChIInChI=1S/C18H26N2O/c1-3-6-17(21)20-12-16-8-5-4-7-15(16)11-18(14-20)9-10-19(2)13-18/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyUIJMDNWHCKQIKR-UHFFFAOYSA-N
XLogP2.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N,2,2-trimethylbutanamide
CID 4634732
2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
1-[8-(Dimethylamino)-8-phenyl-3-azaspiro[4.5]decan-3-yl]-butan-1-one
CID 118662309
1-[4-(1,3-Dihydroisoindol-2-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
CID 134133064
1-(1,5,5-Trimethylspiro[1,4-dihydro-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
CID 2942724
4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
CID 44169938
N-(2-Isopropyl-benzyl)-N-(S)-pyrrolidin-3-yl-isobutyramide
CID 44578263
4-[(2-Methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
CID 52944173
US11203600, Example 5
CID 142476076
1'-[(2-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134791139
2-acetyl-5-methylspiro[1H,4H,5H-benzo[e]azepine-3,1'-cyclohexane]
CID 2729789
Cambridge id 5658188
CID 3147168

Frequently Asked Questions

What is the IUPAC name of 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one?
The IUPAC name of 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one (CID 118740600) is 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one.
What is the SMILES notation for 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one?
The canonical SMILES for 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one is CCCC(=O)N1Cc2ccccc2CC2(CCN(C)C2)C1.
What is the InChIKey of 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one?
The InChIKey is UIJMDNWHCKQIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-6-17(21)20-12-16-8-5-4-7-15(16)11-18(14-20)9-10-19(2)13-18/h4-5,7-8H,3,6,9-14H2,1-2H3.
What are the key properties of 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one?
1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)butan-1-one is sourced from PubChem (CID 118740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).