4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine

C20H19FN4O3 — CID 71569830

IUPAC4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
SMILESO=[N+]([O-])c1cn2c(n1)OCCN(Cc1cccc(-c3cccc(F)c3)c1)CC2
InChIInChI=1S/C20H19FN4O3/c21-18-6-2-5-17(12-18)16-4-1-3-15(11-16)13-23-7-8-24-14-19(25(26)27)22-20(24)28-10-9-23/h1-6,11-12,14H,7-10,13H2
InChIKeyRDKWCTGNTWVERJ-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.49
Rot. Bonds4

About 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine

4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine (PubChem CID 71569830) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
PubChem CID71569830
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
SMILESO=[N+]([O-])c1cn2c(n1)OCCN(Cc1cccc(-c3cccc(F)c3)c1)CC2
InChIInChI=1S/C20H19FN4O3/c21-18-6-2-5-17(12-18)16-4-1-3-15(11-16)13-23-7-8-24-14-19(25(26)27)22-20(24)28-10-9-23/h1-6,11-12,14H,7-10,13H2
InChIKeyRDKWCTGNTWVERJ-UHFFFAOYSA-N
XLogP3.49
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.49
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

1-Trityl-4-nitroimidazole
CID 618227
1-((4-fluorophenyl)methyl)-4-nitro-1H-imidazole
CID 741339
1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
CID 56946291
2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 127032481
7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 137656121
1H-Imidazole-1-ethanamine, N-[(3-fluorophenyl)phenylmethyl]-2-methyl-5-nitro-
CID 5279042
1H-Imidazole-1-ethanamine, N-[(2-fluorophenyl)phenylmethyl]-2-methyl-5-nitro-
CID 5279039
1H-Imidazole-1-ethanamine, N-[(4-fluorophenyl)phenylmethyl]-2-methyl-5-nitro-
CID 5279044
N,N-dibenzyl-2-(2-methyl-5-nitro-imidazol-1-yl)ethanamine
CID 5279046
1-[Bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
CID 90671192
3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 56851310
(S)-2-methyl-6-nitro-2-[4-(4'-trifluoromethylbiphenyl-4-ylmethyl)piperazin-1-ylmethyl]-2,3-dihydroimidazo[2,1-b]oxazole
CID 10097539

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
The IUPAC name of 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine (CID 71569830) is 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
The canonical SMILES for 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine is O=[N+]([O-])c1cn2c(n1)OCCN(Cc1cccc(-c3cccc(F)c3)c1)CC2.
What is the InChIKey of 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
The InChIKey is RDKWCTGNTWVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-18-6-2-5-17(12-18)16-4-1-3-15(11-16)13-23-7-8-24-14-19(25(26)27)22-20(24)28-10-9-23/h1-6,11-12,14H,7-10,13H2.
What are the key properties of 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine has a molecular weight of 382.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine is sourced from PubChem (CID 71569830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).