8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

C21H27N3O5 — CID 46962509

IUPAC8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(CC(=O)N3CCCC3)CC1)CNC2=O
InChIInChI=1S/C21H27N3O5/c1-28-15-4-5-16-17(12-15)29-21(14-22-20(16)27)7-6-18(25)24(11-8-21)13-19(26)23-9-2-3-10-23/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,22,27)
InChIKeyMLVXERFUSHFUCY-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.19
Rot. Bonds3

About 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (PubChem CID 46962509) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.

Molecular Properties

Compound Name8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
PubChem CID46962509
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(CC(=O)N3CCCC3)CC1)CNC2=O
InChIInChI=1S/C21H27N3O5/c1-28-15-4-5-16-17(12-15)29-21(14-22-20(16)27)7-6-18(25)24(11-8-21)13-19(26)23-9-2-3-10-23/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,22,27)
InChIKeyMLVXERFUSHFUCY-UHFFFAOYSA-N
XLogP1.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The IUPAC name of 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (CID 46962509) is 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.
What is the SMILES notation for 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The canonical SMILES for 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is COc1ccc2c(c1)OC1(CCC(=O)N(CC(=O)N3CCCC3)CC1)CNC2=O.
What is the InChIKey of 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The InChIKey is MLVXERFUSHFUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-15-4-5-16-17(12-15)29-21(14-22-20(16)27)7-6-18(25)24(11-8-21)13-19(26)23-9-2-3-10-23/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,22,27).
What are the key properties of 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione has a molecular weight of 401.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is sourced from PubChem (CID 46962509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).