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

C23H22FN3O3 — CID 20904961

IUPACmethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C23H22FN3O3/c1-30-23(29)17-10-4-5-11-18(17)25-22(28)20-19-12-3-2-6-13-27(19)21(26-20)15-8-7-9-16(24)14-15/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,25,28)
InChIKeyRUTUDIPLMKTMQL-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.45
Rot. Bonds4

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

methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate (PubChem CID 20904961) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate
PubChem CID20904961
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namemethyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C23H22FN3O3/c1-30-23(29)17-10-4-5-11-18(17)25-22(28)20-19-12-3-2-6-13-27(19)21(26-20)15-8-7-9-16(24)14-15/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,25,28)
InChIKeyRUTUDIPLMKTMQL-UHFFFAOYSA-N
XLogP4.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate (CID 20904961) is methyl 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 methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
The InChIKey is RUTUDIPLMKTMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-30-23(29)17-10-4-5-11-18(17)25-22(28)20-19-12-3-2-6-13-27(19)21(26-20)15-8-7-9-16(24)14-15/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,25,28).
What are the key properties of methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate?
methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate has a molecular weight of 407.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 20904961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).