N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide

C21H24FN3O6 — CID 22243138

IUPACN-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide
SMILESCCON(C(=O)CN1CC=CCC(NC(=O)c2cccc(F)c2)C1=O)C1COC(=O)C1
InChIInChI=1S/C21H24FN3O6/c1-2-31-25(16-11-19(27)30-13-16)18(26)12-24-9-4-3-8-17(21(24)29)23-20(28)14-6-5-7-15(22)10-14/h3-7,10,16-17H,2,8-9,11-13H2,1H3,(H,23,28)
InChIKeyZTQFNHYBAZBYFO-UHFFFAOYSA-N
MW433.44 g/mol
LogP0.81
Rot. Bonds7

About N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide

N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide (PubChem CID 22243138) has the molecular formula C21H24FN3O6 and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide
PubChem CID22243138
Molecular FormulaC21H24FN3O6
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC NameN-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide
SMILESCCON(C(=O)CN1CC=CCC(NC(=O)c2cccc(F)c2)C1=O)C1COC(=O)C1
InChIInChI=1S/C21H24FN3O6/c1-2-31-25(16-11-19(27)30-13-16)18(26)12-24-9-4-3-8-17(21(24)29)23-20(28)14-6-5-7-15(22)10-14/h3-7,10,16-17H,2,8-9,11-13H2,1H3,(H,23,28)
InChIKeyZTQFNHYBAZBYFO-UHFFFAOYSA-N
XLogP0.81
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide (CID 22243138) is N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide is CCON(C(=O)CN1CC=CCC(NC(=O)c2cccc(F)c2)C1=O)C1COC(=O)C1.
What is the InChIKey of N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide?
The InChIKey is ZTQFNHYBAZBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O6/c1-2-31-25(16-11-19(27)30-13-16)18(26)12-24-9-4-3-8-17(21(24)29)23-20(28)14-6-5-7-15(22)10-14/h3-7,10,16-17H,2,8-9,11-13H2,1H3,(H,23,28).
What are the key properties of N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide?
N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide has a molecular weight of 433.44 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide is sourced from PubChem (CID 22243138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).