1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

C22H29N3O4 — CID 110213026

IUPAC1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCC1CCCCN1C(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2
InChIInChI=1S/C22H29N3O4/c1-16-6-4-5-12-25(16)20(27)14-24-13-11-22(10-9-19(24)26)15-23-21(28)17-7-2-3-8-18(17)29-22/h2-3,7-8,16H,4-6,9-15H2,1H3,(H,23,28)
InChIKeyFXBBYAVCKMQAIR-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.96
Rot. Bonds2

About 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (PubChem CID 110213026) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.

Molecular Properties

Compound Name1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
PubChem CID110213026
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCC1CCCCN1C(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2
InChIInChI=1S/C22H29N3O4/c1-16-6-4-5-12-25(16)20(27)14-24-13-11-22(10-9-19(24)26)15-23-21(28)17-7-2-3-8-18(17)29-22/h2-3,7-8,16H,4-6,9-15H2,1H3,(H,23,28)
InChIKeyFXBBYAVCKMQAIR-UHFFFAOYSA-N
XLogP1.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The IUPAC name of 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (CID 110213026) is 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.
What is the SMILES notation for 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The canonical SMILES for 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is CC1CCCCN1C(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2.
What is the InChIKey of 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The InChIKey is FXBBYAVCKMQAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16-6-4-5-12-25(16)20(27)14-24-13-11-22(10-9-19(24)26)15-23-21(28)17-7-2-3-8-18(17)29-22/h2-3,7-8,16H,4-6,9-15H2,1H3,(H,23,28).
What are the key properties of 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione has a molecular weight of 399.49 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is sourced from PubChem (CID 110213026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).