(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one

C23H21F3N2O5 — CID 162618368

IUPAC(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(O)cc(-c4c(O)cccc4C(F)(F)F)c(C)c3OC[C@H]2C1
InChIInChI=1S/C23H21F3N2O5/c1-3-18(31)27-7-8-28-13(10-27)11-33-21-12(2)14(9-17(30)20(21)22(28)32)19-15(23(24,25)26)5-4-6-16(19)29/h3-6,9,13,29-30H,1,7-8,10-11H2,2H3/t13-/m1/s1
InChIKeySPJLGXSSCZNGIT-CYBMUJFWSA-N
MW462.42 g/mol
LogP3.32
Rot. Bonds2

About (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one

(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 162618368) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one
PubChem CID162618368
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(O)cc(-c4c(O)cccc4C(F)(F)F)c(C)c3OC[C@H]2C1
InChIInChI=1S/C23H21F3N2O5/c1-3-18(31)27-7-8-28-13(10-27)11-33-21-12(2)14(9-17(30)20(21)22(28)32)19-15(23(24,25)26)5-4-6-16(19)29/h3-6,9,13,29-30H,1,7-8,10-11H2,2H3/t13-/m1/s1
InChIKeySPJLGXSSCZNGIT-CYBMUJFWSA-N
XLogP3.32
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one (CID 162618368) is (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one is C=CC(=O)N1CCN2C(=O)c3c(O)cc(-c4c(O)cccc4C(F)(F)F)c(C)c3OC[C@H]2C1.
What is the InChIKey of (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is SPJLGXSSCZNGIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-3-18(31)27-7-8-28-13(10-27)11-33-21-12(2)14(9-17(30)20(21)22(28)32)19-15(23(24,25)26)5-4-6-16(19)29/h3-6,9,13,29-30H,1,7-8,10-11H2,2H3/t13-/m1/s1.
What are the key properties of (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one?
(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 462.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 162618368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).