(6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile

C28H23F3N4O — CID 135132118

IUPAC(6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile
SMILESC[C@H]1C(=O)CC(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccc(C(F)(F)F)c4)c3CC[C@H]12
InChIInChI=1S/C28H23F3N4O/c1-16-22-7-6-21-24(19-4-3-5-20(13-19)28(29,30)31)34-26(18-8-10-33-11-9-18)35-25(21)27(22,2)14-17(15-32)12-23(16)36/h3-5,8-11,13-14,16,22H,6-7,12H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeyXTOLJAUYVKCFEN-KRLBWHOLSA-N
MW488.51 g/mol
LogP6.10
Rot. Bonds2

About (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile

(6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile (PubChem CID 135132118) has the molecular formula C28H23F3N4O and a molecular weight of 488.51 g/mol. Its IUPAC name is (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile
PubChem CID135132118
Molecular FormulaC28H23F3N4O
Molecular Weight488.51 g/mol
Exact Mass488.18
IUPAC Name(6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile
SMILESC[C@H]1C(=O)CC(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccc(C(F)(F)F)c4)c3CC[C@H]12
InChIInChI=1S/C28H23F3N4O/c1-16-22-7-6-21-24(19-4-3-5-20(13-19)28(29,30)31)34-26(18-8-10-33-11-9-18)35-25(21)27(22,2)14-17(15-32)12-23(16)36/h3-5,8-11,13-14,16,22H,6-7,12H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeyXTOLJAUYVKCFEN-KRLBWHOLSA-N
XLogP6.10
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile?
The IUPAC name of (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile (CID 135132118) is (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile.
What is the SMILES notation for (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile?
The canonical SMILES for (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile is C[C@H]1C(=O)CC(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccc(C(F)(F)F)c4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile?
The InChIKey is XTOLJAUYVKCFEN-KRLBWHOLSA-N. The full InChI is InChI=1S/C28H23F3N4O/c1-16-22-7-6-21-24(19-4-3-5-20(13-19)28(29,30)31)34-26(18-8-10-33-11-9-18)35-25(21)27(22,2)14-17(15-32)12-23(16)36/h3-5,8-11,13-14,16,22H,6-7,12H2,1-2H3/t16-,22-,27-/m1/s1.
What are the key properties of (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile?
(6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile has a molecular weight of 488.51 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aS)-7,11a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-6,6a,7,9-tetrahydro-5H-cyclohepta[h]quinazoline-10-carbonitrile is sourced from PubChem (CID 135132118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).