N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C22H19N5O3 — CID 3264753

IUPACN-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12
InChIInChI=1S/C22H19N5O3/c28-27(29)22-18(23-13-15-6-2-1-3-7-15)12-19(20-21(22)25-30-24-20)26-11-10-16-8-4-5-9-17(16)14-26/h1-9,12,23H,10-11,13-14H2
InChIKeyRIXFSDJJWDSIGB-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.31
Rot. Bonds5

About N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine

N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3264753) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3264753
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12
InChIInChI=1S/C22H19N5O3/c28-27(29)22-18(23-13-15-6-2-1-3-7-15)12-19(20-21(22)25-30-24-20)26-11-10-16-8-4-5-9-17(16)14-26/h1-9,12,23H,10-11,13-14H2
InChIKeyRIXFSDJJWDSIGB-UHFFFAOYSA-N
XLogP4.31
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3264753) is N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12.
What is the InChIKey of N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is RIXFSDJJWDSIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-27(29)22-18(23-13-15-6-2-1-3-7-15)12-19(20-21(22)25-30-24-20)26-11-10-16-8-4-5-9-17(16)14-26/h1-9,12,23H,10-11,13-14H2.
What are the key properties of N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 401.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3264753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).