(2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride

C16H20ClN3O2 — CID 118252692

IUPAC(2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride
SMILESC[C@H](N)C(=O)NC1C=CC(c2ccccc2)=CN(C)C1=O.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-11(17)15(20)18-14-9-8-13(10-19(2)16(14)21)12-6-4-3-5-7-12;/h3-11,14H,17H2,1-2H3,(H,18,20);1H/t11-,14?;/m0./s1
InChIKeyMSBRHIQTSCSLFK-ZWUXEHSLSA-N
MW321.81 g/mol
LogP1.31
Rot. Bonds3

About (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride

(2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride (PubChem CID 118252692) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride
PubChem CID118252692
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride
SMILESC[C@H](N)C(=O)NC1C=CC(c2ccccc2)=CN(C)C1=O.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-11(17)15(20)18-14-9-8-13(10-19(2)16(14)21)12-6-4-3-5-7-12;/h3-11,14H,17H2,1-2H3,(H,18,20);1H/t11-,14?;/m0./s1
InChIKeyMSBRHIQTSCSLFK-ZWUXEHSLSA-N
XLogP1.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride (CID 118252692) is (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride is C[C@H](N)C(=O)NC1C=CC(c2ccccc2)=CN(C)C1=O.Cl.
What is the InChIKey of (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride?
The InChIKey is MSBRHIQTSCSLFK-ZWUXEHSLSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c1-11(17)15(20)18-14-9-8-13(10-19(2)16(14)21)12-6-4-3-5-7-12;/h3-11,14H,17H2,1-2H3,(H,18,20);1H/t11-,14?;/m0./s1.
What are the key properties of (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride?
(2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 118252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).