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

C16H20N4O — CID 56756717

IUPAC7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(CCc3ccncc3)[nH]c2C1
InChIInChI=1S/C16H20N4O/c1-16(2)9-12-14(15(21)18-10-16)20-13(19-12)4-3-11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyTUZMBUPRPVTCSP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.90
Rot. Bonds3

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

7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 56756717) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID56756717
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(CCc3ccncc3)[nH]c2C1
InChIInChI=1S/C16H20N4O/c1-16(2)9-12-14(15(21)18-10-16)20-13(19-12)4-3-11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyTUZMBUPRPVTCSP-UHFFFAOYSA-N
XLogP1.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.90
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-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 56756717) is 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(CCc3ccncc3)[nH]c2C1.
What is the InChIKey of 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is TUZMBUPRPVTCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-16(2)9-12-14(15(21)18-10-16)20-13(19-12)4-3-11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 284.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 56756717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).