(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C28H22F3N3O — CID 135131768

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C28H22F3N3O/c1-16-22-13-12-21-23(17-6-4-3-5-7-17)33-26(18-8-10-20(11-9-18)28(29,30)31)34-25(21)27(22,2)14-19(15-32)24(16)35/h3-11,14,16,22H,12-13H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeyLFWQSHMAYGLOOG-KRLBWHOLSA-N
MW473.50 g/mol
LogP6.32
Rot. Bonds2

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

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131768) has the molecular formula C28H22F3N3O and a molecular weight of 473.50 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131768
Molecular FormulaC28H22F3N3O
Molecular Weight473.50 g/mol
Exact Mass473.17
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C28H22F3N3O/c1-16-22-13-12-21-23(17-6-4-3-5-7-17)33-26(18-8-10-20(11-9-18)28(29,30)31)34-25(21)27(22,2)14-19(15-32)24(16)35/h3-11,14,16,22H,12-13H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeyLFWQSHMAYGLOOG-KRLBWHOLSA-N
XLogP6.32
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131768) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is LFWQSHMAYGLOOG-KRLBWHOLSA-N. The full InChI is InChI=1S/C28H22F3N3O/c1-16-22-13-12-21-23(17-6-4-3-5-7-17)33-26(18-8-10-20(11-9-18)28(29,30)31)34-25(21)27(22,2)14-19(15-32)24(16)35/h3-11,14,16,22H,12-13H2,1-2H3/t16-,22-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 473.50 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).