2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide

C21H27N3O4 — CID 110213089

IUPAC2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1CCC2(CCC1=O)CNC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C21H27N3O4/c1-4-10-22-19(26)15(3)24-11-9-21(8-7-18(24)25)13-23-20(27)16-12-14(2)5-6-17(16)28-21/h4-6,12,15H,1,7-11,13H2,2-3H3,(H,22,26)(H,23,27)
InChIKeyHHUWYPCQLBRIFN-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.56
Rot. Bonds4

About 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide

2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide (PubChem CID 110213089) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
PubChem CID110213089
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1CCC2(CCC1=O)CNC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C21H27N3O4/c1-4-10-22-19(26)15(3)24-11-9-21(8-7-18(24)25)13-23-20(27)16-12-14(2)5-6-17(16)28-21/h4-6,12,15H,1,7-11,13H2,2-3H3,(H,22,26)(H,23,27)
InChIKeyHHUWYPCQLBRIFN-UHFFFAOYSA-N
XLogP1.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide?
The IUPAC name of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide (CID 110213089) is 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)N1CCC2(CCC1=O)CNC(=O)c1cc(C)ccc1O2.
What is the InChIKey of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide?
The InChIKey is HHUWYPCQLBRIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-10-22-19(26)15(3)24-11-9-21(8-7-18(24)25)13-23-20(27)16-12-14(2)5-6-17(16)28-21/h4-6,12,15H,1,7-11,13H2,2-3H3,(H,22,26)(H,23,27).
What are the key properties of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide?
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide has a molecular weight of 385.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 110213089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).