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

C13H19N3O3S — CID 95136368

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc([C@H]3CCS(=O)(=O)C3)[nH]c2C1
InChIInChI=1S/C13H19N3O3S/c1-13(2)5-9-10(12(17)14-7-13)16-11(15-9)8-3-4-20(18,19)6-8/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyOIUSMJINSTXKKM-QMMMGPOBSA-N
MW297.38 g/mol
LogP0.62
Rot. Bonds1

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

2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 95136368) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID95136368
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc([C@H]3CCS(=O)(=O)C3)[nH]c2C1
InChIInChI=1S/C13H19N3O3S/c1-13(2)5-9-10(12(17)14-7-13)16-11(15-9)8-3-4-20(18,19)6-8/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyOIUSMJINSTXKKM-QMMMGPOBSA-N
XLogP0.62
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 95136368) is 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc([C@H]3CCS(=O)(=O)C3)[nH]c2C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is OIUSMJINSTXKKM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(2)5-9-10(12(17)14-7-13)16-11(15-9)8-3-4-20(18,19)6-8/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 297.38 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 95136368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).