azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone

C21H19FN4O4 — CID 58522744

IUPACazepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(C(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1cnc2ccc(F)cn12
InChIInChI=1S/C21H19FN4O4/c22-15-6-8-19-23-12-18(25(19)13-15)20(27)16-7-5-14(11-17(16)26(29)30)21(28)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2
InChIKeyQVGNGQDRCNCREY-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.63
Rot. Bonds4

About azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone

azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone (PubChem CID 58522744) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone
PubChem CID58522744
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Nameazepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(C(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1cnc2ccc(F)cn12
InChIInChI=1S/C21H19FN4O4/c22-15-6-8-19-23-12-18(25(19)13-15)20(27)16-7-5-14(11-17(16)26(29)30)21(28)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2
InChIKeyQVGNGQDRCNCREY-UHFFFAOYSA-N
XLogP3.63
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.63
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

azepan-1-yl-[3-fluoro-4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)phenyl]methanone
CID 58522765
N-cyclohexyl-N-ethyl-4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrobenzamide
CID 67003513
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
[4-(6-bromoimidazo[1,2-a]pyridine-3-carbonyl)-3-fluorophenyl]-morpholin-4-ylmethanone
CID 58522767
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
N-(2-cyclohexylethyl)-4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-methylbenzamide
CID 90775221
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
3-amino-N-(2-cyclohexylethyl)-4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)benzamide
CID 91140271

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone (CID 58522744) is azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone is O=C(c1ccc(C(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1cnc2ccc(F)cn12.
What is the InChIKey of azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone?
The InChIKey is QVGNGQDRCNCREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c22-15-6-8-19-23-12-18(25(19)13-15)20(27)16-7-5-14(11-17(16)26(29)30)21(28)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2.
What are the key properties of azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone?
azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone has a molecular weight of 410.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrophenyl]methanone is sourced from PubChem (CID 58522744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).