N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide

C21H29N3O5 — CID 110213519

IUPACN,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
SMILESCCN(CC)C(=O)CN1CCC2(CCC1=O)CNC(=O)c1cc(OC)ccc1O2
InChIInChI=1S/C21H29N3O5/c1-4-23(5-2)19(26)13-24-11-10-21(9-8-18(24)25)14-22-20(27)16-12-15(28-3)6-7-17(16)29-21/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,27)
InChIKeyCGSQWDAEBSZXRF-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.44
Rot. Bonds5

About N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide

N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide (PubChem CID 110213519) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
PubChem CID110213519
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
SMILESCCN(CC)C(=O)CN1CCC2(CCC1=O)CNC(=O)c1cc(OC)ccc1O2
InChIInChI=1S/C21H29N3O5/c1-4-23(5-2)19(26)13-24-11-10-21(9-8-18(24)25)14-22-20(27)16-12-15(28-3)6-7-17(16)29-21/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,27)
InChIKeyCGSQWDAEBSZXRF-UHFFFAOYSA-N
XLogP1.44
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide?
The IUPAC name of N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide (CID 110213519) is N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide.
What is the SMILES notation for N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide?
The canonical SMILES for N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide is CCN(CC)C(=O)CN1CCC2(CCC1=O)CNC(=O)c1cc(OC)ccc1O2.
What is the InChIKey of N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide?
The InChIKey is CGSQWDAEBSZXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-23(5-2)19(26)13-24-11-10-21(9-8-18(24)25)14-22-20(27)16-12-15(28-3)6-7-17(16)29-21/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,27).
What are the key properties of N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide?
N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide has a molecular weight of 403.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide is sourced from PubChem (CID 110213519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).