3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H22N2O2 — CID 103313938

IUPAC3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1CCN(C2CCc3ccccc3NC2=O)C1CO
InChIInChI=1S/C16H22N2O2/c1-11-8-9-18(15(11)10-19)14-7-6-12-4-2-3-5-13(12)17-16(14)20/h2-5,11,14-15,19H,6-10H2,1H3,(H,17,20)
InChIKeyUYOBWDFJYPMMFF-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.64
Rot. Bonds2

About 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313938) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313938
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1CCN(C2CCc3ccccc3NC2=O)C1CO
InChIInChI=1S/C16H22N2O2/c1-11-8-9-18(15(11)10-19)14-7-6-12-4-2-3-5-13(12)17-16(14)20/h2-5,11,14-15,19H,6-10H2,1H3,(H,17,20)
InChIKeyUYOBWDFJYPMMFF-UHFFFAOYSA-N
XLogP1.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313938) is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC1CCN(C2CCc3ccccc3NC2=O)C1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UYOBWDFJYPMMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-8-9-18(15(11)10-19)14-7-6-12-4-2-3-5-13(12)17-16(14)20/h2-5,11,14-15,19H,6-10H2,1H3,(H,17,20).
What are the key properties of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 274.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).