2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C16H15N3O2 — CID 50985176

IUPAC2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCc1c(-c2nc3c([nH]2)CCCNC3=O)oc2ccccc12
InChIInChI=1S/C16H15N3O2/c1-9-10-5-2-3-7-12(10)21-14(9)15-18-11-6-4-8-17-16(20)13(11)19-15/h2-3,5,7H,4,6,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyNGLNUELCTKZMQM-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.81
Rot. Bonds1

About 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 50985176) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID50985176
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCc1c(-c2nc3c([nH]2)CCCNC3=O)oc2ccccc12
InChIInChI=1S/C16H15N3O2/c1-9-10-5-2-3-7-12(10)21-14(9)15-18-11-6-4-8-17-16(20)13(11)19-15/h2-3,5,7H,4,6,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyNGLNUELCTKZMQM-UHFFFAOYSA-N
XLogP2.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 50985176) is 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is Cc1c(-c2nc3c([nH]2)CCCNC3=O)oc2ccccc12.
What is the InChIKey of 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is NGLNUELCTKZMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-9-10-5-2-3-7-12(10)21-14(9)15-18-11-6-4-8-17-16(20)13(11)19-15/h2-3,5,7H,4,6,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 281.31 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50985176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).