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

C16H23N5O — CID 50982627

IUPAC7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC(C)Cn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C16H23N5O/c1-10(2)7-21-9-17-6-12(21)14-19-11-5-16(3,4)8-18-15(22)13(11)20-14/h6,9-10H,5,7-8H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyLLBVWKCQAVBVJA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.24
Rot. Bonds3

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

7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50982627) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50982627
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC(C)Cn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C16H23N5O/c1-10(2)7-21-9-17-6-12(21)14-19-11-5-16(3,4)8-18-15(22)13(11)20-14/h6,9-10H,5,7-8H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyLLBVWKCQAVBVJA-UHFFFAOYSA-N
XLogP2.24
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50982627) is 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC(C)Cn1cncc1-c1nc2c([nH]1)CC(C)(C)CNC2=O.
What is the InChIKey of 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is LLBVWKCQAVBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-10(2)7-21-9-17-6-12(21)14-19-11-5-16(3,4)8-18-15(22)13(11)20-14/h6,9-10H,5,7-8H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50982627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).