ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate

C24H24FN3O3 — CID 20904982

IUPACethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C24H24FN3O3/c1-2-31-24(30)18-11-5-6-12-19(18)26-23(29)21-20-13-4-3-7-14-28(20)22(27-21)16-9-8-10-17(25)15-16/h5-6,8-12,15H,2-4,7,13-14H2,1H3,(H,26,29)
InChIKeyXBUKPVVTBXTJQT-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.84
Rot. Bonds5

About ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate

ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate (PubChem CID 20904982) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate
PubChem CID20904982
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Nameethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C24H24FN3O3/c1-2-31-24(30)18-11-5-6-12-19(18)26-23(29)21-20-13-4-3-7-14-28(20)22(27-21)16-9-8-10-17(25)15-16/h5-6,8-12,15H,2-4,7,13-14H2,1H3,(H,26,29)
InChIKeyXBUKPVVTBXTJQT-UHFFFAOYSA-N
XLogP4.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate (CID 20904982) is ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
The InChIKey is XBUKPVVTBXTJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-2-31-24(30)18-11-5-6-12-19(18)26-23(29)21-20-13-4-3-7-14-28(20)22(27-21)16-9-8-10-17(25)15-16/h5-6,8-12,15H,2-4,7,13-14H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate has a molecular weight of 421.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 20904982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).