2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C14H19N5O — CID 72842097

IUPAC2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCCn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C14H19N5O/c1-4-19-8-15-6-10(19)12-17-9-5-14(2,3)7-16-13(20)11(9)18-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyFREVAEUWHRGJMV-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.61
Rot. Bonds2

About 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 72842097) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID72842097
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCCn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C14H19N5O/c1-4-19-8-15-6-10(19)12-17-9-5-14(2,3)7-16-13(20)11(9)18-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyFREVAEUWHRGJMV-UHFFFAOYSA-N
XLogP1.61
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 72842097) is 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CCn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O.
What is the InChIKey of 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is FREVAEUWHRGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-4-19-8-15-6-10(19)12-17-9-5-14(2,3)7-16-13(20)11(9)18-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 273.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-4-yl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72842097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).