(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride

C14H22ClN3O2 — CID 70087751

IUPAC(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride
SMILESC[C@H](N)C(=O)NC1=C2C=CCC[C@H]2CCN(C)C1=O.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-9(15)13(18)16-12-11-6-4-3-5-10(11)7-8-17(2)14(12)19;/h4,6,9-10H,3,5,7-8,15H2,1-2H3,(H,16,18);1H/t9-,10-;/m0./s1
InChIKeyGXPRZLMYCYTIFN-IYPAPVHQSA-N
MW299.80 g/mol
LogP0.95
Rot. Bonds2

About (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride

(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride (PubChem CID 70087751) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride
PubChem CID70087751
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride
SMILESC[C@H](N)C(=O)NC1=C2C=CCC[C@H]2CCN(C)C1=O.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-9(15)13(18)16-12-11-6-4-3-5-10(11)7-8-17(2)14(12)19;/h4,6,9-10H,3,5,7-8,15H2,1-2H3,(H,16,18);1H/t9-,10-;/m0./s1
InChIKeyGXPRZLMYCYTIFN-IYPAPVHQSA-N
XLogP0.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride?
The IUPAC name of (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride (CID 70087751) is (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride is C[C@H](N)C(=O)NC1=C2C=CCC[C@H]2CCN(C)C1=O.Cl.
What is the InChIKey of (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride?
The InChIKey is GXPRZLMYCYTIFN-IYPAPVHQSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-9(15)13(18)16-12-11-6-4-3-5-10(11)7-8-17(2)14(12)19;/h4,6,9-10H,3,5,7-8,15H2,1-2H3,(H,16,18);1H/t9-,10-;/m0./s1.
What are the key properties of (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride?
(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide;hydrochloride is sourced from PubChem (CID 70087751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).