1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione

C17H19F2N5O4 — CID 154846936

IUPAC1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CC2CC(F)(F)C2C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C17H19F2N5O4/c18-17(19)7-11-9-23(10-13(11)17)16(26)15(25)22-5-3-21(4-6-22)12-1-2-14(20-8-12)24(27)28/h1-2,8,11,13H,3-7,9-10H2
InChIKeyHBDYCLRNBGCVOQ-UHFFFAOYSA-N
MW395.37 g/mol
LogP0.75
Rot. Bonds2

About 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione

1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 154846936) has the molecular formula C17H19F2N5O4 and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID154846936
Molecular FormulaC17H19F2N5O4
Molecular Weight395.37 g/mol
Exact Mass395.14
IUPAC Name1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CC2CC(F)(F)C2C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C17H19F2N5O4/c18-17(19)7-11-9-23(10-13(11)17)16(26)15(25)22-5-3-21(4-6-22)12-1-2-14(20-8-12)24(27)28/h1-2,8,11,13H,3-7,9-10H2
InChIKeyHBDYCLRNBGCVOQ-UHFFFAOYSA-N
XLogP0.75
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47045156
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
1-(6-nitro-3-pyridinyl)azetidine-3-carbaldehyde
CID 162681713
1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine
CID 34554737
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
[1-(6-nitro-3-pyridinyl)piperidin-4-yl] carbamate
CID 139390117

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione (CID 154846936) is 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CC2CC(F)(F)C2C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is HBDYCLRNBGCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O4/c18-17(19)7-11-9-23(10-13(11)17)16(26)15(25)22-5-3-21(4-6-22)12-1-2-14(20-8-12)24(27)28/h1-2,8,11,13H,3-7,9-10H2.
What are the key properties of 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 395.37 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 154846936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).