N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide

C30H26BrClN4O8 — CID 162949303

IUPACN-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide
SMILESCOc1ccc(-c2oc3c(c2CC(=O)NCc2nc(Br)n[nH]2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
InChIInChI=1S/C30H26BrClN4O8/c1-13-9-18-22(27(38)30(13)28(39)23-17(41-3)11-19(42-4)24(32)26(23)44-30)16(10-21(37)33-12-20-34-29(31)36-35-20)25(43-18)14-5-7-15(40-2)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3,(H,33,37)(H,34,35,36)
InChIKeyJACYGDFQHXWDIP-UHFFFAOYSA-N
MW685.92 g/mol
LogP4.75
Rot. Bonds8

About N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide

N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide (PubChem CID 162949303) has the molecular formula C30H26BrClN4O8 and a molecular weight of 685.92 g/mol. Its IUPAC name is N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide.

Molecular Properties

Compound NameN-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide
PubChem CID162949303
Molecular FormulaC30H26BrClN4O8
Molecular Weight685.92 g/mol
Exact Mass684.06
IUPAC NameN-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide
SMILESCOc1ccc(-c2oc3c(c2CC(=O)NCc2nc(Br)n[nH]2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
InChIInChI=1S/C30H26BrClN4O8/c1-13-9-18-22(27(38)30(13)28(39)23-17(41-3)11-19(42-4)24(32)26(23)44-30)16(10-21(37)33-12-20-34-29(31)36-35-20)25(43-18)14-5-7-15(40-2)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3,(H,33,37)(H,34,35,36)
InChIKeyJACYGDFQHXWDIP-UHFFFAOYSA-N
XLogP4.75
TPSA154.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
The IUPAC name of N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide (CID 162949303) is N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide.
What is the SMILES notation for N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
The canonical SMILES for N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NCc2nc(Br)n[nH]2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1.
What is the InChIKey of N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
The InChIKey is JACYGDFQHXWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrClN4O8/c1-13-9-18-22(27(38)30(13)28(39)23-17(41-3)11-19(42-4)24(32)26(23)44-30)16(10-21(37)33-12-20-34-29(31)36-35-20)25(43-18)14-5-7-15(40-2)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3,(H,33,37)(H,34,35,36).
What are the key properties of N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide has a molecular weight of 685.92 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide is sourced from PubChem (CID 162949303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).