(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one

C17H16F3N3O — CID 88858903

IUPAC(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C(F)(F)F)ncc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H16F3N3O/c1-15(2)11-6-5-9-8-22-14(17(18,19)20)23-12(9)16(11,3)7-10(21-4)13(15)24/h7-8,11H,5-6H2,1-3H3/t11-,16-/m0/s1
InChIKeyRCAOSNLKLXWTHY-ZBEGNZNMSA-N
MW335.33 g/mol
LogP3.73
Rot. Bonds

About (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one

(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one (PubChem CID 88858903) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one
PubChem CID88858903
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C(F)(F)F)ncc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H16F3N3O/c1-15(2)11-6-5-9-8-22-14(17(18,19)20)23-12(9)16(11,3)7-10(21-4)13(15)24/h7-8,11H,5-6H2,1-3H3/t11-,16-/m0/s1
InChIKeyRCAOSNLKLXWTHY-ZBEGNZNMSA-N
XLogP3.73
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one (CID 88858903) is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(C(F)(F)F)ncc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
The InChIKey is RCAOSNLKLXWTHY-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-15(2)11-6-5-9-8-22-14(17(18,19)20)23-12(9)16(11,3)7-10(21-4)13(15)24/h7-8,11H,5-6H2,1-3H3/t11-,16-/m0/s1.
What are the key properties of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 335.33 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 88858903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).