2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C18H23N3O3 — CID 72846375

IUPAC2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOc1cc(Cc2nc3c([nH]2)CC(C)(C)CNC3=O)cc(OC)c1
InChIInChI=1S/C18H23N3O3/c1-18(2)9-14-16(17(22)19-10-18)21-15(20-14)7-11-5-12(23-3)8-13(6-11)24-4/h5-6,8H,7,9-10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyMCCFGMOTCWGYAA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.33
Rot. Bonds4

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

2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 72846375) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID72846375
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOc1cc(Cc2nc3c([nH]2)CC(C)(C)CNC3=O)cc(OC)c1
InChIInChI=1S/C18H23N3O3/c1-18(2)9-14-16(17(22)19-10-18)21-15(20-14)7-11-5-12(23-3)8-13(6-11)24-4/h5-6,8H,7,9-10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyMCCFGMOTCWGYAA-UHFFFAOYSA-N
XLogP2.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 72846375) is 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is COc1cc(Cc2nc3c([nH]2)CC(C)(C)CNC3=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is MCCFGMOTCWGYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2)9-14-16(17(22)19-10-18)21-15(20-14)7-11-5-12(23-3)8-13(6-11)24-4/h5-6,8H,7,9-10H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 329.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72846375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).