2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one

C13H18N2O4 — CID 96574263

IUPAC2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCCC[C@@H](N)C2)cc1=O
InChIInChI=1S/C13H18N2O4/c1-18-12-8-19-11(6-10(12)16)13(17)15-5-3-2-4-9(14)7-15/h6,8-9H,2-5,7,14H2,1H3/t9-/m1/s1
InChIKeyYMHAXLWQTKGCDM-SECBINFHSA-N
MW266.30 g/mol
LogP0.60
Rot. Bonds2

About 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one

2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one (PubChem CID 96574263) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one
PubChem CID96574263
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCCC[C@@H](N)C2)cc1=O
InChIInChI=1S/C13H18N2O4/c1-18-12-8-19-11(6-10(12)16)13(17)15-5-3-2-4-9(14)7-15/h6,8-9H,2-5,7,14H2,1H3/t9-/m1/s1
InChIKeyYMHAXLWQTKGCDM-SECBINFHSA-N
XLogP0.60
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one (CID 96574263) is 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one is COc1coc(C(=O)N2CCCC[C@@H](N)C2)cc1=O.
What is the InChIKey of 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one?
The InChIKey is YMHAXLWQTKGCDM-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-12-8-19-11(6-10(12)16)13(17)15-5-3-2-4-9(14)7-15/h6,8-9H,2-5,7,14H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one?
2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one has a molecular weight of 266.30 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminoazepane-1-carbonyl]-5-methoxypyran-4-one is sourced from PubChem (CID 96574263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).