1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

C22H30N4O4 — CID 110212072

IUPAC1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESCC(C)N1CCN(C(=O)CN2CCC3(CCC2=O)NC(=O)c2ccccc2O3)CC1
InChIInChI=1S/C22H30N4O4/c1-16(2)24-11-13-25(14-12-24)20(28)15-26-10-9-22(8-7-19(26)27)23-21(29)17-5-3-4-6-18(17)30-22/h3-6,16H,7-15H2,1-2H3,(H,23,29)
InChIKeyRBFOJGZRANPBFC-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.07
Rot. Bonds3

About 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (PubChem CID 110212072) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
PubChem CID110212072
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESCC(C)N1CCN(C(=O)CN2CCC3(CCC2=O)NC(=O)c2ccccc2O3)CC1
InChIInChI=1S/C22H30N4O4/c1-16(2)24-11-13-25(14-12-24)20(28)15-26-10-9-22(8-7-19(26)27)23-21(29)17-5-3-4-6-18(17)30-22/h3-6,16H,7-15H2,1-2H3,(H,23,29)
InChIKeyRBFOJGZRANPBFC-UHFFFAOYSA-N
XLogP1.07
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The IUPAC name of 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (CID 110212072) is 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The canonical SMILES for 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is CC(C)N1CCN(C(=O)CN2CCC3(CCC2=O)NC(=O)c2ccccc2O3)CC1.
What is the InChIKey of 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The InChIKey is RBFOJGZRANPBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(2)24-11-13-25(14-12-24)20(28)15-26-10-9-22(8-7-19(26)27)23-21(29)17-5-3-4-6-18(17)30-22/h3-6,16H,7-15H2,1-2H3,(H,23,29).
What are the key properties of 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione has a molecular weight of 414.51 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110212072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).