(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol

C24H23F3N4O2 — CID 146427866

IUPAC(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol
SMILESOC1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2CN(Cc3ncccn3)CCN12
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)18-5-2-16(3-6-18)17-4-7-21-20(12-17)23(32)31-11-10-30(13-19(31)15-33-21)14-22-28-8-1-9-29-22/h1-9,12,19,23,32H,10-11,13-15H2/t19-,23?/m0/s1
InChIKeyCNTRLKMKQYWBBO-HSTJUUNISA-N
MW456.47 g/mol
LogP3.73
Rot. Bonds3

About (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol

(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol (PubChem CID 146427866) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol.

Molecular Properties

Compound Name(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol
PubChem CID146427866
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol
SMILESOC1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2CN(Cc3ncccn3)CCN12
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)18-5-2-16(3-6-18)17-4-7-21-20(12-17)23(32)31-11-10-30(13-19(31)15-33-21)14-22-28-8-1-9-29-22/h1-9,12,19,23,32H,10-11,13-15H2/t19-,23?/m0/s1
InChIKeyCNTRLKMKQYWBBO-HSTJUUNISA-N
XLogP3.73
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol?
The IUPAC name of (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol (CID 146427866) is (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol.
What is the SMILES notation for (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol?
The canonical SMILES for (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol is OC1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2CN(Cc3ncccn3)CCN12.
What is the InChIKey of (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol?
The InChIKey is CNTRLKMKQYWBBO-HSTJUUNISA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)18-5-2-16(3-6-18)17-4-7-21-20(12-17)23(32)31-11-10-30(13-19(31)15-33-21)14-22-28-8-1-9-29-22/h1-9,12,19,23,32H,10-11,13-15H2/t19-,23?/m0/s1.
What are the key properties of (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol?
(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol has a molecular weight of 456.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol is sourced from PubChem (CID 146427866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).