2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide

C21H29N3O6 — CID 110213120

IUPAC2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccc(OC)cc1O2
InChIInChI=1S/C21H29N3O6/c1-28-11-3-9-22-18(25)13-24-10-8-21(7-6-19(24)26)14-23-20(27)16-5-4-15(29-2)12-17(16)30-21/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyXKLBIQDIDRQVOC-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.72
Rot. Bonds7

About 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide

2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 110213120) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide
PubChem CID110213120
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccc(OC)cc1O2
InChIInChI=1S/C21H29N3O6/c1-28-11-3-9-22-18(25)13-24-10-8-21(7-6-19(24)26)14-23-20(27)16-5-4-15(29-2)12-17(16)30-21/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyXKLBIQDIDRQVOC-UHFFFAOYSA-N
XLogP0.72
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide (CID 110213120) is 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccc(OC)cc1O2.
What is the InChIKey of 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide?
The InChIKey is XKLBIQDIDRQVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-28-11-3-9-22-18(25)13-24-10-8-21(7-6-19(24)26)14-23-20(27)16-5-4-15(29-2)12-17(16)30-21/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide?
2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 419.48 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 110213120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).