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

C15H24N4O3S — CID 50961653

IUPAC7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(C3CCCN(S(C)(=O)=O)C3)[nH]c2C1
InChIInChI=1S/C15H24N4O3S/c1-15(2)7-11-12(14(20)16-9-15)18-13(17-11)10-5-4-6-19(8-10)23(3,21)22/h10H,4-9H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyHPKSSFLXFFSISE-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.86
Rot. Bonds2

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

7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50961653) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50961653
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(C3CCCN(S(C)(=O)=O)C3)[nH]c2C1
InChIInChI=1S/C15H24N4O3S/c1-15(2)7-11-12(14(20)16-9-15)18-13(17-11)10-5-4-6-19(8-10)23(3,21)22/h10H,4-9H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyHPKSSFLXFFSISE-UHFFFAOYSA-N
XLogP0.86
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.86
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-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50961653) is 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(C3CCCN(S(C)(=O)=O)C3)[nH]c2C1.
What is the InChIKey of 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is HPKSSFLXFFSISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-15(2)7-11-12(14(20)16-9-15)18-13(17-11)10-5-4-6-19(8-10)23(3,21)22/h10H,4-9H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 340.45 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(1-methylsulfonylpiperidin-3-yl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).