5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide

C21H23BrN4O3 — CID 55790798

IUPAC5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C21H23BrN4O3/c22-15-5-7-16(8-6-15)28-14-17-9-10-18(29-17)21(27)23-12-11-20-25-24-19-4-2-1-3-13-26(19)20/h5-10H,1-4,11-14H2,(H,23,27)
InChIKeyLJVTXRQSUUDFAW-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.91
Rot. Bonds7

About 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide

5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide (PubChem CID 55790798) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide
PubChem CID55790798
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C21H23BrN4O3/c22-15-5-7-16(8-6-15)28-14-17-9-10-18(29-17)21(27)23-12-11-20-25-24-19-4-2-1-3-13-26(19)20/h5-10H,1-4,11-14H2,(H,23,27)
InChIKeyLJVTXRQSUUDFAW-UHFFFAOYSA-N
XLogP3.91
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide with MolForge

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Related Compounds

2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide
CID 52588094
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 35014079
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55484005
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110797
5-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283408
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide
CID 138026945

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide (CID 55790798) is 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide is O=C(NCCc1nnc2n1CCCCC2)c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide?
The InChIKey is LJVTXRQSUUDFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c22-15-5-7-16(8-6-15)28-14-17-9-10-18(29-17)21(27)23-12-11-20-25-24-19-4-2-1-3-13-26(19)20/h5-10H,1-4,11-14H2,(H,23,27).
What are the key properties of 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide?
5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide has a molecular weight of 459.34 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 55790798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).