ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate

C17H16FN3O3 — CID 11186512

IUPACethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2[nH]cnc21
InChIInChI=1S/C17H16FN3O3/c1-2-24-17(23)13-9-21(8-7-14-15(13)20-10-19-14)16(22)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)
InChIKeyXGRGDOIDUKQZFU-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.15
Rot. Bonds3

About ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate

ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate (PubChem CID 11186512) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate
PubChem CID11186512
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Nameethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2[nH]cnc21
InChIInChI=1S/C17H16FN3O3/c1-2-24-17(23)13-9-21(8-7-14-15(13)20-10-19-14)16(22)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)
InChIKeyXGRGDOIDUKQZFU-UHFFFAOYSA-N
XLogP2.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate?
The IUPAC name of ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate (CID 11186512) is ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2[nH]cnc21.
What is the InChIKey of ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate?
The InChIKey is XGRGDOIDUKQZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-2-24-17(23)13-9-21(8-7-14-15(13)20-10-19-14)16(22)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,19,20).
What are the key properties of ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate?
ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorobenzoyl)-7,8-dihydro-1H-imidazo[4,5-d]azepine-4-carboxylate is sourced from PubChem (CID 11186512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).