N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C24H26FN3O2 — CID 20904997

IUPACN-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCOc1ccccc1N(C)C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C24H26FN3O2/c1-3-30-21-14-7-6-12-19(21)27(2)24(29)22-20-13-5-4-8-15-28(20)23(26-22)17-10-9-11-18(25)16-17/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3
InChIKeyGXMNIMHAKJDSOG-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.09
Rot. Bonds5

About N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20904997) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID20904997
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCOc1ccccc1N(C)C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C24H26FN3O2/c1-3-30-21-14-7-6-12-19(21)27(2)24(29)22-20-13-5-4-8-15-28(20)23(26-22)17-10-9-11-18(25)16-17/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3
InChIKeyGXMNIMHAKJDSOG-UHFFFAOYSA-N
XLogP5.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20904997) is N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCOc1ccccc1N(C)C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is GXMNIMHAKJDSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-3-30-21-14-7-6-12-19(21)27(2)24(29)22-20-13-5-4-8-15-28(20)23(26-22)17-10-9-11-18(25)16-17/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3.
What are the key properties of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20904997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).