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

C12H19N3O2 — CID 50977556

IUPAC2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCCC(O)c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C12H19N3O2/c1-4-8(16)10-14-7-5-12(2,3)6-13-11(17)9(7)15-10/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyQAWOGELZFWUHEH-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.17
Rot. Bonds2

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

2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50977556) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50977556
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCCC(O)c1nc2c([nH]1)CC(C)(C)CNC2=O
InChIInChI=1S/C12H19N3O2/c1-4-8(16)10-14-7-5-12(2,3)6-13-11(17)9(7)15-10/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyQAWOGELZFWUHEH-UHFFFAOYSA-N
XLogP1.17
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50977556) is 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CCC(O)c1nc2c([nH]1)CC(C)(C)CNC2=O.
What is the InChIKey of 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is QAWOGELZFWUHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-8(16)10-14-7-5-12(2,3)6-13-11(17)9(7)15-10/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15).
What are the key properties of 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 237.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50977556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).