4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one

C23H23Br2N3O3 — CID 102124576

IUPAC4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one
SMILESCN1CCc2ncn(COCc3ccccc3)c2C(Cc2cc(Br)c(O)c(Br)c2)C1=O
InChIInChI=1S/C23H23Br2N3O3/c1-27-8-7-20-21(28(13-26-20)14-31-12-15-5-3-2-4-6-15)17(23(27)30)9-16-10-18(24)22(29)19(25)11-16/h2-6,10-11,13,17,29H,7-9,12,14H2,1H3
InChIKeyIOESZSQSOMPTOZ-UHFFFAOYSA-N
MW549.26 g/mol
LogP4.63
Rot. Bonds6

About 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one

4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one (PubChem CID 102124576) has the molecular formula C23H23Br2N3O3 and a molecular weight of 549.26 g/mol. Its IUPAC name is 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one.

Molecular Properties

Compound Name4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one
PubChem CID102124576
Molecular FormulaC23H23Br2N3O3
Molecular Weight549.26 g/mol
Exact Mass547.01
IUPAC Name4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one
SMILESCN1CCc2ncn(COCc3ccccc3)c2C(Cc2cc(Br)c(O)c(Br)c2)C1=O
InChIInChI=1S/C23H23Br2N3O3/c1-27-8-7-20-21(28(13-26-20)14-31-12-15-5-3-2-4-6-15)17(23(27)30)9-16-10-18(24)22(29)19(25)11-16/h2-6,10-11,13,17,29H,7-9,12,14H2,1H3
InChIKeyIOESZSQSOMPTOZ-UHFFFAOYSA-N
XLogP4.63
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.26
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-1-(phenylmethoxymethyl)-4,7-dihydrobenzimidazole
CID 73292795
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 124607045
6,7-diphenyl-1-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 11632862
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
(3R)-1,3-dimethyl-4-(2-phenylmethoxyacetyl)piperazin-2-one
CID 95197684
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 91591578
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1224382
1-methyl-3-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-one
CID 71988827
[(4S)-5-benzyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 97361571
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
5,6-difluoro-1-(phenylmethoxymethyl)benzimidazole
CID 102940721

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one?
The IUPAC name of 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one (CID 102124576) is 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one.
What is the SMILES notation for 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one?
The canonical SMILES for 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one is CN1CCc2ncn(COCc3ccccc3)c2C(Cc2cc(Br)c(O)c(Br)c2)C1=O.
What is the InChIKey of 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one?
The InChIKey is IOESZSQSOMPTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2N3O3/c1-27-8-7-20-21(28(13-26-20)14-31-12-15-5-3-2-4-6-15)17(23(27)30)9-16-10-18(24)22(29)19(25)11-16/h2-6,10-11,13,17,29H,7-9,12,14H2,1H3.
What are the key properties of 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one?
4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one has a molecular weight of 549.26 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-6-methyl-3-(phenylmethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d]azepin-5-one is sourced from PubChem (CID 102124576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).