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

C16H19N3O4 — CID 72927934

IUPAC2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1cc(-c2nc3c([nH]2)CCCNC3=O)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4/c1-21-11-7-9(8-12(22-2)14(11)23-3)15-18-10-5-4-6-17-16(20)13(10)19-15/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJTFOFVQCAYHLTF-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.78
Rot. Bonds4

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

2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72927934) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72927934
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1cc(-c2nc3c([nH]2)CCCNC3=O)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4/c1-21-11-7-9(8-12(22-2)14(11)23-3)15-18-10-5-4-6-17-16(20)13(10)19-15/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJTFOFVQCAYHLTF-UHFFFAOYSA-N
XLogP1.78
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72927934) is 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1cc(-c2nc3c([nH]2)CCCNC3=O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is JTFOFVQCAYHLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-21-11-7-9(8-12(22-2)14(11)23-3)15-18-10-5-4-6-17-16(20)13(10)19-15/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 317.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72927934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).