5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole

C16H19BrN4O3 — CID 47092410

IUPAC5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCc3c(Br)ccc([N+](=O)[O-])c3C2)n1
InChIInChI=1S/C16H19BrN4O3/c1-2-3-4-15-18-16(24-19-15)10-20-8-7-11-12(9-20)14(21(22)23)6-5-13(11)17/h5-6H,2-4,7-10H2,1H3
InChIKeyMPZNDXVIFSQDIL-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.64
Rot. Bonds6

About 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole

5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole (PubChem CID 47092410) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole
PubChem CID47092410
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCc3c(Br)ccc([N+](=O)[O-])c3C2)n1
InChIInChI=1S/C16H19BrN4O3/c1-2-3-4-15-18-16(24-19-15)10-20-8-7-11-12(9-20)14(21(22)23)6-5-13(11)17/h5-6H,2-4,7-10H2,1H3
InChIKeyMPZNDXVIFSQDIL-UHFFFAOYSA-N
XLogP3.64
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 86773219
5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 10470810
3-butyl-5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55534209
2-[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanol
CID 47020572
1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 60722318
(3R)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 112733993
5-[(7-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 114936216
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 86919634
3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 78848866
1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137572
5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 116621104
1-[1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267588

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole (CID 47092410) is 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole is CCCCc1noc(CN2CCc3c(Br)ccc([N+](=O)[O-])c3C2)n1.
What is the InChIKey of 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole?
The InChIKey is MPZNDXVIFSQDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-2-3-4-15-18-16(24-19-15)10-20-8-7-11-12(9-20)14(21(22)23)6-5-13(11)17/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole?
5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole has a molecular weight of 395.26 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 47092410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).