(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C19H17F2N3 — CID 140845490

IUPAC(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILES[C-]#[N+]C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C19H17F2N3/c1-18(2)12-7-8-19(18,10-22-3)17-11(12)9-15(23-24-17)16-13(20)5-4-6-14(16)21/h4-6,9,12H,7-8,10H2,1-2H3/t12-,19-/m0/s1
InChIKeyNIBRAPWOXRISLQ-BUXKBTBVSA-N
MW325.36 g/mol
LogP4.50
Rot. Bonds2

About (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 140845490) has the molecular formula C19H17F2N3 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID140845490
Molecular FormulaC19H17F2N3
Molecular Weight325.36 g/mol
Exact Mass325.14
IUPAC Name(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILES[C-]#[N+]C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C19H17F2N3/c1-18(2)12-7-8-19(18,10-22-3)17-11(12)9-15(23-24-17)16-13(20)5-4-6-14(16)21/h4-6,9,12H,7-8,10H2,1-2H3/t12-,19-/m0/s1
InChIKeyNIBRAPWOXRISLQ-BUXKBTBVSA-N
XLogP4.50
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 140845490) is (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is [C-]#[N+]C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C.
What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is NIBRAPWOXRISLQ-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H17F2N3/c1-18(2)12-7-8-19(18,10-22-3)17-11(12)9-15(23-24-17)16-13(20)5-4-6-14(16)21/h4-6,9,12H,7-8,10H2,1-2H3/t12-,19-/m0/s1.
What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 325.36 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 140845490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).