1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol

C33H48FN9O7 — CID 157368873

IUPAC1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol
SMILESNc1ccc(N2CCCC(O)CC2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CCCC(O)CC2)cn1.OC1CCCNCC1
InChIInChI=1S/C11H15N3O3.C11H17N3O.C6H13NO.C5H3FN2O2/c15-10-2-1-6-13(7-5-10)9-3-4-11(12-8-9)14(16)17;12-11-4-3-9(8-13-11)14-6-1-2-10(15)5-7-14;8-6-2-1-4-7-5-3-6;6-4-1-2-5(7-3-4)8(9)10/h3-4,8,10,15H,1-2,5-7H2;3-4,8,10,15H,1-2,5-7H2,(H2,12,13);6-8H,1-5H2;1-3H
InChIKeyBJMZDFJOKMGYBH-UHFFFAOYSA-N
MW701.80 g/mol
LogP3.61
Rot. Bonds4

About 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol

1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol (PubChem CID 157368873) has the molecular formula C33H48FN9O7 and a molecular weight of 701.80 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol
PubChem CID157368873
Molecular FormulaC33H48FN9O7
Molecular Weight701.80 g/mol
Exact Mass701.37
IUPAC Name1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol
SMILESNc1ccc(N2CCCC(O)CC2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CCCC(O)CC2)cn1.OC1CCCNCC1
InChIInChI=1S/C11H15N3O3.C11H17N3O.C6H13NO.C5H3FN2O2/c15-10-2-1-6-13(7-5-10)9-3-4-11(12-8-9)14(16)17;12-11-4-3-9(8-13-11)14-6-1-2-10(15)5-7-14;8-6-2-1-4-7-5-3-6;6-4-1-2-5(7-3-4)8(9)10/h3-4,8,10,15H,1-2,5-7H2;3-4,8,10,15H,1-2,5-7H2,(H2,12,13);6-8H,1-5H2;1-3H
InChIKeyBJMZDFJOKMGYBH-UHFFFAOYSA-N
XLogP3.61
TPSA230.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol?
The IUPAC name of 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol (CID 157368873) is 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol?
The canonical SMILES for 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol is Nc1ccc(N2CCCC(O)CC2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CCCC(O)CC2)cn1.OC1CCCNCC1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol?
The InChIKey is BJMZDFJOKMGYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.C11H17N3O.C6H13NO.C5H3FN2O2/c15-10-2-1-6-13(7-5-10)9-3-4-11(12-8-9)14(16)17;12-11-4-3-9(8-13-11)14-6-1-2-10(15)5-7-14;8-6-2-1-4-7-5-3-6;6-4-1-2-5(7-3-4)8(9)10/h3-4,8,10,15H,1-2,5-7H2;3-4,8,10,15H,1-2,5-7H2,(H2,12,13);6-8H,1-5H2;1-3H.
What are the key properties of 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol?
1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol has a molecular weight of 701.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol is sourced from PubChem (CID 157368873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).