(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid

C16H20N2O3 — CID 129427540

IUPAC(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN([C@@H]2CCc3ccccc3NC2=O)C1
InChIInChI=1S/C16H20N2O3/c19-15-14(18-9-3-5-12(10-18)16(20)21)8-7-11-4-1-2-6-13(11)17-15/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,19)(H,20,21)/t12-,14-/m1/s1
InChIKeyVGRIRYWITZDKMH-TZMCWYRMSA-N
MW288.35 g/mol
LogP1.74
Rot. Bonds2

About (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid

(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid (PubChem CID 129427540) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
PubChem CID129427540
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN([C@@H]2CCc3ccccc3NC2=O)C1
InChIInChI=1S/C16H20N2O3/c19-15-14(18-9-3-5-12(10-18)16(20)21)8-7-11-4-1-2-6-13(11)17-15/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,19)(H,20,21)/t12-,14-/m1/s1
InChIKeyVGRIRYWITZDKMH-TZMCWYRMSA-N
XLogP1.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide
CID 129434620
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
3-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313893
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139008558
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
CID 11820613
3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313934
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid (CID 129427540) is (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN([C@@H]2CCc3ccccc3NC2=O)C1.
What is the InChIKey of (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid?
The InChIKey is VGRIRYWITZDKMH-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15-14(18-9-3-5-12(10-18)16(20)21)8-7-11-4-1-2-6-13(11)17-15/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,19)(H,20,21)/t12-,14-/m1/s1.
What are the key properties of (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid?
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 129427540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).