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

C27H21F3N4O — CID 135131818

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[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(-c4ccncc4)nc(-c4ccc(C(F)(F)F)cc4)c3CC[C@H]12
InChIInChI=1S/C27H21F3N4O/c1-15-21-8-7-20-22(16-3-5-19(6-4-16)27(28,29)30)33-25(17-9-11-32-12-10-17)34-24(20)26(21,2)13-18(14-31)23(15)35/h3-6,9-13,15,21H,7-8H2,1-2H3/t15-,21-,26-/m1/s1
InChIKeyRAAWUHZQEDJQMT-MDGPWXEQSA-N
MW474.49 g/mol
LogP5.71
Rot. Bonds2

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

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131818) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131818
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[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(-c4ccncc4)nc(-c4ccc(C(F)(F)F)cc4)c3CC[C@H]12
InChIInChI=1S/C27H21F3N4O/c1-15-21-8-7-20-22(16-3-5-19(6-4-16)27(28,29)30)33-25(17-9-11-32-12-10-17)34-24(20)26(21,2)13-18(14-31)23(15)35/h3-6,9-13,15,21H,7-8H2,1-2H3/t15-,21-,26-/m1/s1
InChIKeyRAAWUHZQEDJQMT-MDGPWXEQSA-N
XLogP5.71
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[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-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131818) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[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-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[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(-c4ccncc4)nc(-c4ccc(C(F)(F)F)cc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is RAAWUHZQEDJQMT-MDGPWXEQSA-N. The full InChI is InChI=1S/C27H21F3N4O/c1-15-21-8-7-20-22(16-3-5-19(6-4-16)27(28,29)30)33-25(17-9-11-32-12-10-17)34-24(20)26(21,2)13-18(14-31)23(15)35/h3-6,9-13,15,21H,7-8H2,1-2H3/t15-,21-,26-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 474.49 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).