2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one

C17H24N2O — CID 104526005

IUPAC2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCC1CCCN1
InChIInChI=1S/C17H24N2O/c20-17-16-10-2-1-6-14(16)7-4-12-19(17)13-5-9-15-8-3-11-18-15/h1-2,6,10,15,18H,3-5,7-9,11-13H2
InChIKeyFCTJAFNBHLKTFF-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.61
Rot. Bonds4

About 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one

2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104526005) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104526005
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCC1CCCN1
InChIInChI=1S/C17H24N2O/c20-17-16-10-2-1-6-14(16)7-4-12-19(17)13-5-9-15-8-3-11-18-15/h1-2,6,10,15,18H,3-5,7-9,11-13H2
InChIKeyFCTJAFNBHLKTFF-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
CID 62478350
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-(2-piperidin-2-ylethyl)-3H-isoindol-1-one
CID 117030133
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525998
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-[4-(3-methoxyphenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 134242845
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one (CID 104526005) is 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CCCC1CCCN1.
What is the InChIKey of 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is FCTJAFNBHLKTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c20-17-16-10-2-1-6-14(16)7-4-12-19(17)13-5-9-15-8-3-11-18-15/h1-2,6,10,15,18H,3-5,7-9,11-13H2.
What are the key properties of 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104526005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).