(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol

C18H13F3N2O4 — CID 90812966

IUPAC(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C=C[C@@H]3[C@@H]3C[C@@H]32)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O4/c19-18(20,21)12-5-7(1-4-13(12)23(26)27)22-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(22)25/h1-5,8-11,24-25H,6H2/t8-,9-,10-,11+/m1/s1
InChIKeyDNYQSKIESBSXEY-DBIOUOCHSA-N
MW378.31 g/mol
LogP4.20
Rot. Bonds2

About (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol

(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol (PubChem CID 90812966) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
PubChem CID90812966
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C=C[C@@H]3[C@@H]3C[C@@H]32)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O4/c19-18(20,21)12-5-7(1-4-13(12)23(26)27)22-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(22)25/h1-5,8-11,24-25H,6H2/t8-,9-,10-,11+/m1/s1
InChIKeyDNYQSKIESBSXEY-DBIOUOCHSA-N
XLogP4.20
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol?
The IUPAC name of (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol (CID 90812966) is (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol.
What is the SMILES notation for (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol?
The canonical SMILES for (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C=C[C@@H]3[C@@H]3C[C@@H]32)cc1C(F)(F)F.
What is the InChIKey of (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol?
The InChIKey is DNYQSKIESBSXEY-DBIOUOCHSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c19-18(20,21)12-5-7(1-4-13(12)23(26)27)22-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(22)25/h1-5,8-11,24-25H,6H2/t8-,9-,10-,11+/m1/s1.
What are the key properties of (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol?
(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol has a molecular weight of 378.31 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol is sourced from PubChem (CID 90812966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).