(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride

C13H17Cl2N3O3 — CID 119288721

IUPAC(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.Cl
InChIInChI=1S/C13H16ClN3O3.ClH/c1-6(2)12(15)13(19)17-8-4-10-9(3-7(8)14)16-11(18)5-20-10;/h3-4,6,12H,5,15H2,1-2H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1
InChIKeyNNZRLYJEJBMBNY-YDALLXLXSA-N
MW334.20 g/mol
LogP2.01
Rot. Bonds3

About (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride (PubChem CID 119288721) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
PubChem CID119288721
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.Cl
InChIInChI=1S/C13H16ClN3O3.ClH/c1-6(2)12(15)13(19)17-8-4-10-9(3-7(8)14)16-11(18)5-20-10;/h3-4,6,12H,5,15H2,1-2H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1
InChIKeyNNZRLYJEJBMBNY-YDALLXLXSA-N
XLogP2.01
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
2-(4-chloro-2-methylphenoxy)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 43064268
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
CID 47033887
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
CID 119722257
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride (CID 119288721) is (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.Cl.
What is the InChIKey of (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is NNZRLYJEJBMBNY-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16ClN3O3.ClH/c1-6(2)12(15)13(19)17-8-4-10-9(3-7(8)14)16-11(18)5-20-10;/h3-4,6,12H,5,15H2,1-2H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 334.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119288721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).