3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C24H27BrN4O3 — CID 35012646

IUPAC3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)cc1OC
InChIInChI=1S/C24H27BrN4O3/c1-4-32-22-18(25)12-17(14-20(22)31-3)24(30)26-19-13-16(10-9-15(19)2)23-28-27-21-8-6-5-7-11-29(21)23/h9-10,12-14H,4-8,11H2,1-3H3,(H,26,30)
InChIKeyGJEOICKSRIGWDG-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.40
Rot. Bonds6

About 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 35012646) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID35012646
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)cc1OC
InChIInChI=1S/C24H27BrN4O3/c1-4-32-22-18(25)12-17(14-20(22)31-3)24(30)26-19-13-16(10-9-15(19)2)23-28-27-21-8-6-5-7-11-29(21)23/h9-10,12-14H,4-8,11H2,1-3H3,(H,26,30)
InChIKeyGJEOICKSRIGWDG-UHFFFAOYSA-N
XLogP5.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide with MolForge

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Related Compounds

4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
3-bromo-4-ethoxy-5-methoxy-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]benzamide
CID 112832942
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide
CID 55539465
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124095
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 55549074
2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
CID 35010182
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
CID 33124080
3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489212
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553686

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 35012646) is 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is CCOc1c(Br)cc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is GJEOICKSRIGWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-4-32-22-18(25)12-17(14-20(22)31-3)24(30)26-19-13-16(10-9-15(19)2)23-28-27-21-8-6-5-7-11-29(21)23/h9-10,12-14H,4-8,11H2,1-3H3,(H,26,30).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 499.41 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 35012646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).