(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C28H22F3N3O — CID 153485517

IUPAC(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H22F3N3O/c1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35/h4-12,15-16,21H,13-14H2,1-2H3/t16-,21-,27-/m1/s1
InChIKeyLWGCVPOPHQQOPZ-YIPKYWMUSA-N
MW473.50 g/mol
LogP6.67
Rot. Bonds2

About (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485517) has the molecular formula C28H22F3N3O and a molecular weight of 473.50 g/mol. Its IUPAC name is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID153485517
Molecular FormulaC28H22F3N3O
Molecular Weight473.50 g/mol
Exact Mass473.17
IUPAC Name(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H22F3N3O/c1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35/h4-12,15-16,21H,13-14H2,1-2H3/t16-,21-,27-/m1/s1
InChIKeyLWGCVPOPHQQOPZ-YIPKYWMUSA-N
XLogP6.67
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485517) is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is LWGCVPOPHQQOPZ-YIPKYWMUSA-N. The full InChI is InChI=1S/C28H22F3N3O/c1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35/h4-12,15-16,21H,13-14H2,1-2H3/t16-,21-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 473.50 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).