methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride

C14H17ClN2O4 — CID 22852461

IUPACmethyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CCC(N)C(=O)c2ccccc2C(=O)N1.Cl
InChIInChI=1S/C14H16N2O4.ClH/c1-20-14(19)11-7-6-10(15)12(17)8-4-2-3-5-9(8)13(18)16-11;/h2-5,10-11H,6-7,15H2,1H3,(H,16,18);1H/t10?,11-;/m0./s1
InChIKeyWQROBGHLHPZOKB-GQNCZFCYSA-N
MW312.75 g/mol
LogP0.68
Rot. Bonds1

About methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride

methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride (PubChem CID 22852461) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride
PubChem CID22852461
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CCC(N)C(=O)c2ccccc2C(=O)N1.Cl
InChIInChI=1S/C14H16N2O4.ClH/c1-20-14(19)11-7-6-10(15)12(17)8-4-2-3-5-9(8)13(18)16-11;/h2-5,10-11H,6-7,15H2,1H3,(H,16,18);1H/t10?,11-;/m0./s1
InChIKeyWQROBGHLHPZOKB-GQNCZFCYSA-N
XLogP0.68
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride (CID 22852461) is methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CCC(N)C(=O)c2ccccc2C(=O)N1.Cl.
What is the InChIKey of methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride?
The InChIKey is WQROBGHLHPZOKB-GQNCZFCYSA-N. The full InChI is InChI=1S/C14H16N2O4.ClH/c1-20-14(19)11-7-6-10(15)12(17)8-4-2-3-5-9(8)13(18)16-11;/h2-5,10-11H,6-7,15H2,1H3,(H,16,18);1H/t10?,11-;/m0./s1.
What are the key properties of methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride?
methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride has a molecular weight of 312.75 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride is sourced from PubChem (CID 22852461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).