(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione

C19H17FN2O2 — CID 153279168

IUPAC(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@@]2(c3cccc(F)c3)C(=O)N(C)CC=C2C(C)(C)C1=O
InChIInChI=1S/C19H17FN2O2/c1-18(2)15-8-9-22(4)17(24)19(15,11-14(21-3)16(18)23)12-6-5-7-13(20)10-12/h5-8,10-11H,9H2,1-2,4H3/t19-/m0/s1
InChIKeyBFXZJARPMJIMBM-IBGZPJMESA-N
MW324.36 g/mol
LogP2.87
Rot. Bonds1

About (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione

(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione (PubChem CID 153279168) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
PubChem CID153279168
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@@]2(c3cccc(F)c3)C(=O)N(C)CC=C2C(C)(C)C1=O
InChIInChI=1S/C19H17FN2O2/c1-18(2)15-8-9-22(4)17(24)19(15,11-14(21-3)16(18)23)12-6-5-7-13(20)10-12/h5-8,10-11H,9H2,1-2,4H3/t19-/m0/s1
InChIKeyBFXZJARPMJIMBM-IBGZPJMESA-N
XLogP2.87
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione?
The IUPAC name of (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione (CID 153279168) is (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione?
The canonical SMILES for (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione is [C-]#[N+]C1=C[C@@]2(c3cccc(F)c3)C(=O)N(C)CC=C2C(C)(C)C1=O.
What is the InChIKey of (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione?
The InChIKey is BFXZJARPMJIMBM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-18(2)15-8-9-22(4)17(24)19(15,11-14(21-3)16(18)23)12-6-5-7-13(20)10-12/h5-8,10-11H,9H2,1-2,4H3/t19-/m0/s1.
What are the key properties of (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione?
(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione has a molecular weight of 324.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 153279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).