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

C23H33FN4O — CID 20904996

IUPACN-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCCN(CCC)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C23H33FN4O/c1-3-13-27(14-4-2)16-12-25-23(29)21-20-11-6-5-7-15-28(20)22(26-21)18-9-8-10-19(24)17-18/h8-10,17H,3-7,11-16H2,1-2H3,(H,25,29)
InChIKeyKUFQYIMHOGWTNE-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.27
Rot. Bonds9

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

N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20904996) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID20904996
Molecular FormulaC23H33FN4O
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC NameN-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCCN(CCC)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C23H33FN4O/c1-3-13-27(14-4-2)16-12-25-23(29)21-20-11-6-5-7-15-28(20)22(26-21)18-9-8-10-19(24)17-18/h8-10,17H,3-7,11-16H2,1-2H3,(H,25,29)
InChIKeyKUFQYIMHOGWTNE-UHFFFAOYSA-N
XLogP4.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20904996) is N-[2-(dipropylamino)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-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCCN(CCC)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is KUFQYIMHOGWTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-3-13-27(14-4-2)16-12-25-23(29)21-20-11-6-5-7-15-28(20)22(26-21)18-9-8-10-19(24)17-18/h8-10,17H,3-7,11-16H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).