6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one

C15H16ClN3O4 — CID 56799837

IUPAC6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C15H16ClN3O4/c16-10-1-2-12-11(7-10)19(15(22)9-23-12)8-14(21)18-5-3-13(20)17-4-6-18/h1-2,7H,3-6,8-9H2,(H,17,20)
InChIKeyOCNHSXSKGNKLQR-UHFFFAOYSA-N
MW337.76 g/mol
LogP0.41
Rot. Bonds2

About 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 56799837) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID56799837
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C15H16ClN3O4/c16-10-1-2-12-11(7-10)19(15(22)9-23-12)8-14(21)18-5-3-13(20)17-4-6-18/h1-2,7H,3-6,8-9H2,(H,17,20)
InChIKeyOCNHSXSKGNKLQR-UHFFFAOYSA-N
XLogP0.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 56799837) is 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one is O=C1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CCN1.
What is the InChIKey of 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is OCNHSXSKGNKLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-10-1-2-12-11(7-10)19(15(22)9-23-12)8-14(21)18-5-3-13(20)17-4-6-18/h1-2,7H,3-6,8-9H2,(H,17,20).
What are the key properties of 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 337.76 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 56799837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).