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

C16H19N3OS — CID 72914951

IUPAC7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCSc1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1
InChIInChI=1S/C16H19N3OS/c1-16(2)8-12-13(15(20)17-9-16)19-14(18-12)10-4-6-11(21-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyMCDLYOWVYQTOGO-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.11
Rot. Bonds2

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

7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 72914951) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID72914951
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCSc1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1
InChIInChI=1S/C16H19N3OS/c1-16(2)8-12-13(15(20)17-9-16)19-14(18-12)10-4-6-11(21-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyMCDLYOWVYQTOGO-UHFFFAOYSA-N
XLogP3.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 72914951) is 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CSc1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1.
What is the InChIKey of 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is MCDLYOWVYQTOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-16(2)8-12-13(15(20)17-9-16)19-14(18-12)10-4-6-11(21-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 301.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(4-methylsulfanylphenyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72914951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).