1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C22H24F3N3O4 — CID 24618047

IUPAC1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc2c(c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)c1)OCOC2
InChIInChI=1S/C22H24F3N3O4/c23-22(24,25)19-4-2-16(3-5-19)12-26-6-1-7-27(9-8-26)13-17-10-20(28(29)30)11-18-14-31-15-32-21(17)18/h2-5,10-11H,1,6-9,12-15H2
InChIKeyNRODOJZZNKKETE-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.19
Rot. Bonds5

About 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 24618047) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID24618047
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc2c(c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)c1)OCOC2
InChIInChI=1S/C22H24F3N3O4/c23-22(24,25)19-4-2-16(3-5-19)12-26-6-1-7-27(9-8-26)13-17-10-20(28(29)30)11-18-14-31-15-32-21(17)18/h2-5,10-11H,1,6-9,12-15H2
InChIKeyNRODOJZZNKKETE-UHFFFAOYSA-N
XLogP4.19
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.19
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-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 25353557
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86909004
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 24618047) is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is O=[N+]([O-])c1cc2c(c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)c1)OCOC2.
What is the InChIKey of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is NRODOJZZNKKETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c23-22(24,25)19-4-2-16(3-5-19)12-26-6-1-7-27(9-8-26)13-17-10-20(28(29)30)11-18-14-31-15-32-21(17)18/h2-5,10-11H,1,6-9,12-15H2.
What are the key properties of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 451.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 24618047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).