N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine

C21H21FN4O3 — CID 4781714

IUPACN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC(c2ccc(F)cc2)N2CCOCC2)c2ccncc12
InChIInChI=1S/C21H21FN4O3/c22-16-3-1-15(2-4-16)21(25-9-11-29-12-10-25)14-24-19-5-6-20(26(27)28)18-13-23-8-7-17(18)19/h1-8,13,21,24H,9-12,14H2
InChIKeyOLRVDSJUUUYGGO-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.77
Rot. Bonds6

About N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine (PubChem CID 4781714) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine
PubChem CID4781714
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC(c2ccc(F)cc2)N2CCOCC2)c2ccncc12
InChIInChI=1S/C21H21FN4O3/c22-16-3-1-15(2-4-16)21(25-9-11-29-12-10-25)14-24-19-5-6-20(26(27)28)18-13-23-8-7-17(18)19/h1-8,13,21,24H,9-12,14H2
InChIKeyOLRVDSJUUUYGGO-UHFFFAOYSA-N
XLogP3.77
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine (CID 4781714) is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCC(c2ccc(F)cc2)N2CCOCC2)c2ccncc12.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine?
The InChIKey is OLRVDSJUUUYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-16-3-1-15(2-4-16)21(25-9-11-29-12-10-25)14-24-19-5-6-20(26(27)28)18-13-23-8-7-17(18)19/h1-8,13,21,24H,9-12,14H2.
What are the key properties of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine?
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine has a molecular weight of 396.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 4781714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).