2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C13H20N4O — CID 72866728

IUPAC2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCN1CCC(C)(c2nc3c([nH]2)CCCNC3=O)C1
InChIInChI=1S/C13H20N4O/c1-13(5-7-17(2)8-13)12-15-9-4-3-6-14-11(18)10(9)16-12/h3-8H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyQINURCQFDVOFIZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.68
Rot. Bonds1

About 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72866728) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72866728
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCN1CCC(C)(c2nc3c([nH]2)CCCNC3=O)C1
InChIInChI=1S/C13H20N4O/c1-13(5-7-17(2)8-13)12-15-9-4-3-6-14-11(18)10(9)16-12/h3-8H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyQINURCQFDVOFIZ-UHFFFAOYSA-N
XLogP0.68
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72866728) is 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CN1CCC(C)(c2nc3c([nH]2)CCCNC3=O)C1.
What is the InChIKey of 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is QINURCQFDVOFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(5-7-17(2)8-13)12-15-9-4-3-6-14-11(18)10(9)16-12/h3-8H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 248.33 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72866728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).