(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C19H15F4N3O2 — CID 169133664

IUPAC(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C19H15F4N3O2/c20-14-3-2-11(19(21,22)23)8-12(14)10-1-4-15-13(7-10)18(28)26-6-5-24-9-16(26)17(27)25-15/h1-4,7-8,16,24H,5-6,9H2,(H,25,27)/t16-/m0/s1
InChIKeyBCTAAOGCFOFJLB-INIZCTEOSA-N
MW393.34 g/mol
LogP2.88
Rot. Bonds1

About (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133664) has the molecular formula C19H15F4N3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133664
Molecular FormulaC19H15F4N3O2
Molecular Weight393.34 g/mol
Exact Mass393.11
IUPAC Name(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C19H15F4N3O2/c20-14-3-2-11(19(21,22)23)8-12(14)10-1-4-15-13(7-10)18(28)26-6-5-24-9-16(26)17(27)25-15/h1-4,7-8,16,24H,5-6,9H2,(H,25,27)/t16-/m0/s1
InChIKeyBCTAAOGCFOFJLB-INIZCTEOSA-N
XLogP2.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133664) is (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C(=O)N2CCNC[C@@H]12.
What is the InChIKey of (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is BCTAAOGCFOFJLB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15F4N3O2/c20-14-3-2-11(19(21,22)23)8-12(14)10-1-4-15-13(7-10)18(28)26-6-5-24-9-16(26)17(27)25-15/h1-4,7-8,16,24H,5-6,9H2,(H,25,27)/t16-/m0/s1.
What are the key properties of (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 393.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).