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

C15H21N5O2 — CID 50979091

IUPAC2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOCCn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C15H21N5O2/c1-15(2)6-10-12(14(21)17-8-15)19-13(18-10)11-7-16-9-20(11)4-5-22-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyUHSGHSFMDUMFIG-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.23
Rot. Bonds4

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

2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50979091) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50979091
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOCCn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C15H21N5O2/c1-15(2)6-10-12(14(21)17-8-15)19-13(18-10)11-7-16-9-20(11)4-5-22-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyUHSGHSFMDUMFIG-UHFFFAOYSA-N
XLogP1.23
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50979091) is 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is COCCn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O.
What is the InChIKey of 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is UHSGHSFMDUMFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2)6-10-12(14(21)17-8-15)19-13(18-10)11-7-16-9-20(11)4-5-22-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 303.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50979091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).