N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C25H28FN3O3 — CID 20904970

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)cc1OC
InChIInChI=1S/C25H28FN3O3/c1-31-21-11-10-17(15-22(21)32-2)12-13-27-25(30)23-20-9-4-3-5-14-29(20)24(28-23)18-7-6-8-19(26)16-18/h6-8,10-11,15-16H,3-5,9,12-14H2,1-2H3,(H,27,30)
InChIKeyWRIMRYSSJNNUNZ-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.41
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20904970) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID20904970
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)cc1OC
InChIInChI=1S/C25H28FN3O3/c1-31-21-11-10-17(15-22(21)32-2)12-13-27-25(30)23-20-9-4-3-5-14-29(20)24(28-23)18-7-6-8-19(26)16-18/h6-8,10-11,15-16H,3-5,9,12-14H2,1-2H3,(H,27,30)
InChIKeyWRIMRYSSJNNUNZ-UHFFFAOYSA-N
XLogP4.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20904970) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is COc1ccc(CCNC(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is WRIMRYSSJNNUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-31-21-11-10-17(15-22(21)32-2)12-13-27-25(30)23-20-9-4-3-5-14-29(20)24(28-23)18-7-6-8-19(26)16-18/h6-8,10-11,15-16H,3-5,9,12-14H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20904970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).