(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one

C16H16F3N3O4 — CID 10309242

IUPAC(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
SMILESO=C1N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N[C@@H]2C3CCC(CC3)[C@]12O
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)11-7-10(5-6-12(11)22(25)26)21-14(23)15(24)9-3-1-8(2-4-9)13(15)20-21/h5-9,13,20,24H,1-4H2/t8?,9?,13-,15-/m1/s1
InChIKeyVUBVNMRORCKOHG-SPMUZYDJSA-N
MW371.32 g/mol
LogP2.38
Rot. Bonds2

About (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one

(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one (PubChem CID 10309242) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one.

Molecular Properties

Compound Name(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
PubChem CID10309242
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
SMILESO=C1N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N[C@@H]2C3CCC(CC3)[C@]12O
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)11-7-10(5-6-12(11)22(25)26)21-14(23)15(24)9-3-1-8(2-4-9)13(15)20-21/h5-9,13,20,24H,1-4H2/t8?,9?,13-,15-/m1/s1
InChIKeyVUBVNMRORCKOHG-SPMUZYDJSA-N
XLogP2.38
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 58997424
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CID 166609128
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
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CID 70384078
bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 162214125
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
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CID 133341455

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
The IUPAC name of (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one (CID 10309242) is (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one.
What is the SMILES notation for (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
The canonical SMILES for (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one is O=C1N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)N[C@@H]2C3CCC(CC3)[C@]12O.
What is the InChIKey of (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
The InChIKey is VUBVNMRORCKOHG-SPMUZYDJSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)11-7-10(5-6-12(11)22(25)26)21-14(23)15(24)9-3-1-8(2-4-9)13(15)20-21/h5-9,13,20,24H,1-4H2/t8?,9?,13-,15-/m1/s1.
What are the key properties of (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one?
(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one has a molecular weight of 371.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one is sourced from PubChem (CID 10309242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).