(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C26H20F3N3O3 — CID 7142422

IUPAC(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12
InChIInChI=1S/C26H20F3N3O3/c27-26(28,29)19-8-4-7-17(13-19)18-9-10-21-20(14-18)25(35)32-12-11-31(15-22(32)23(33)30-21)24(34)16-5-2-1-3-6-16/h1-10,13-14,22H,11-12,15H2,(H,30,33)/t22-/m1/s1
InChIKeyNFIDINZFLQIJSH-JOCHJYFZSA-N
MW479.46 g/mol
LogP4.29
Rot. Bonds2

About (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 7142422) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID7142422
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12
InChIInChI=1S/C26H20F3N3O3/c27-26(28,29)19-8-4-7-17(13-19)18-9-10-21-20(14-18)25(35)32-12-11-31(15-22(32)23(33)30-21)24(34)16-5-2-1-3-6-16/h1-10,13-14,22H,11-12,15H2,(H,30,33)/t22-/m1/s1
InChIKeyNFIDINZFLQIJSH-JOCHJYFZSA-N
XLogP4.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 7142422) is (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12.
What is the InChIKey of (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is NFIDINZFLQIJSH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c27-26(28,29)19-8-4-7-17(13-19)18-9-10-21-20(14-18)25(35)32-12-11-31(15-22(32)23(33)30-21)24(34)16-5-2-1-3-6-16/h1-10,13-14,22H,11-12,15H2,(H,30,33)/t22-/m1/s1.
What are the key properties of (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 479.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 7142422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).