6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine

C17H18N6O2 — CID 133382931

IUPAC6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3nnc4n3CCCCC4)ccc2c1
InChIInChI=1S/C17H18N6O2/c24-23(25)13-6-7-14-12(10-13)5-8-15(19-14)18-11-17-21-20-16-4-2-1-3-9-22(16)17/h5-8,10H,1-4,9,11H2,(H,18,19)
InChIKeyGLOMRSTUPJETLO-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.07
Rot. Bonds4

About 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine

6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine (PubChem CID 133382931) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine.

Molecular Properties

Compound Name6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
PubChem CID133382931
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3nnc4n3CCCCC4)ccc2c1
InChIInChI=1S/C17H18N6O2/c24-23(25)13-6-7-14-12(10-13)5-8-15(19-14)18-11-17-21-20-16-4-2-1-3-9-22(16)17/h5-8,10H,1-4,9,11H2,(H,18,19)
InChIKeyGLOMRSTUPJETLO-UHFFFAOYSA-N
XLogP3.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.07
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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Related Compounds

6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
CID 127616540
4-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 133382980
3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
CID 133382873
6-nitro-N-(1-piperidin-1-ylpropan-2-yl)quinolin-2-amine
CID 133273649
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
N-[(2-methylcyclopentyl)methyl]-6-nitroquinolin-2-amine
CID 107419321
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
6-nitro-N-propylquinolin-2-amine
CID 43450859
6-nitro-N-(1,3-thiazol-5-ylmethyl)quinolin-2-amine
CID 104577433
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroquinolin-2-amine
CID 107143500
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 3567443

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
The IUPAC name of 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine (CID 133382931) is 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine.
What is the SMILES notation for 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
The canonical SMILES for 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine is O=[N+]([O-])c1ccc2nc(NCc3nnc4n3CCCCC4)ccc2c1.
What is the InChIKey of 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
The InChIKey is GLOMRSTUPJETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c24-23(25)13-6-7-14-12(10-13)5-8-15(19-14)18-11-17-21-20-16-4-2-1-3-9-22(16)17/h5-8,10H,1-4,9,11H2,(H,18,19).
What are the key properties of 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine has a molecular weight of 338.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine is sourced from PubChem (CID 133382931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).