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

C21H21N3O3 — CID 50960747

IUPAC7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1C1CNC(=O)c2nc(COc3ccccc3)[nH]c2C1
InChIInChI=1S/C21H21N3O3/c1-26-18-10-6-5-9-16(18)14-11-17-20(21(25)22-12-14)24-19(23-17)13-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyKAUAYPAHZMZCEX-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.07
Rot. Bonds5

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

7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 50960747) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID50960747
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1C1CNC(=O)c2nc(COc3ccccc3)[nH]c2C1
InChIInChI=1S/C21H21N3O3/c1-26-18-10-6-5-9-16(18)14-11-17-20(21(25)22-12-14)24-19(23-17)13-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyKAUAYPAHZMZCEX-UHFFFAOYSA-N
XLogP3.07
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one with MolForge

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Related Compounds

3-(4-Chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021649
1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
CID 134805246
US10138229, Example 59
CID 89968973
US10138229, Example 87
CID 89968982
US10138229, Example 46
CID 89969159
2-(3,4-dimethoxybenzyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 50953163
2-(3-isopropoxybenzyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 50964883
N-[(4-methoxyphenyl)methyl]-4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 51361101
2-(3-isopropoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 72840309
2-(2,4-dimethoxybenzyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 72842559
2-(3,5-dimethoxybenzyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 72846375
2-(3,5-dimethyl-1H-pyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72885029

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 50960747) is 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccccc1C1CNC(=O)c2nc(COc3ccccc3)[nH]c2C1.
What is the InChIKey of 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is KAUAYPAHZMZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-18-10-6-5-9-16(18)14-11-17-20(21(25)22-12-14)24-19(23-17)13-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 363.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).