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

C18H26N2O — CID 118740535

IUPAC1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
SMILESCC(C)CCN1CCCC12Cc1ccccc1CNC2=O
InChIInChI=1S/C18H26N2O/c1-14(2)8-11-20-10-5-9-18(20)12-15-6-3-4-7-16(15)13-19-17(18)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,19,21)
InChIKeyMWIDKCNBBMNDDF-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.74
Rot. Bonds3

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

1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one (PubChem CID 118740535) 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-4,2'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
PubChem CID118740535
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
SMILESCC(C)CCN1CCCC12Cc1ccccc1CNC2=O
InChIInChI=1S/C18H26N2O/c1-14(2)8-11-20-10-5-9-18(20)12-15-6-3-4-7-16(15)13-19-17(18)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,19,21)
InChIKeyMWIDKCNBBMNDDF-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The IUPAC name of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one (CID 118740535) is 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The canonical SMILES for 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one is CC(C)CCN1CCCC12Cc1ccccc1CNC2=O.
What is the InChIKey of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The InChIKey is MWIDKCNBBMNDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14(2)8-11-20-10-5-9-18(20)12-15-6-3-4-7-16(15)13-19-17(18)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,19,21).
What are the key properties of 1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one has a molecular weight of 286.42 g/mol, XLogP of 2.74, 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-4,2'-pyrrolidine]-3-one is sourced from PubChem (CID 118740535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).