3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H22N2O2 — CID 103313910

IUPAC3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCC1(O)CN(C2CCc3ccccc3NC2=O)C1
InChIInChI=1S/C16H22N2O2/c1-2-9-16(20)10-18(11-16)14-8-7-12-5-3-4-6-13(12)17-15(14)19/h3-6,14,20H,2,7-11H2,1H3,(H,17,19)
InChIKeyKJFDZUKFGDBHDW-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.79
Rot. Bonds3

About 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313910) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313910
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCC1(O)CN(C2CCc3ccccc3NC2=O)C1
InChIInChI=1S/C16H22N2O2/c1-2-9-16(20)10-18(11-16)14-8-7-12-5-3-4-6-13(12)17-15(14)19/h3-6,14,20H,2,7-11H2,1H3,(H,17,19)
InChIKeyKJFDZUKFGDBHDW-UHFFFAOYSA-N
XLogP1.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757
(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124843845
(3R)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124843846
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313938

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313910) is 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCCC1(O)CN(C2CCc3ccccc3NC2=O)C1.
What is the InChIKey of 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KJFDZUKFGDBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-9-16(20)10-18(11-16)14-8-7-12-5-3-4-6-13(12)17-15(14)19/h3-6,14,20H,2,7-11H2,1H3,(H,17,19).
What are the key properties of 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 274.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).