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

C19H15ClF3N3O2 — CID 169133758

IUPAC(4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cc(Cl)cc(C(F)(F)F)c3)cc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C19H15ClF3N3O2/c20-13-6-11(5-12(8-13)19(21,22)23)10-1-2-15-14(7-10)18(28)26-4-3-24-9-16(26)17(27)25-15/h1-2,5-8,16,24H,3-4,9H2,(H,25,27)/t16-/m0/s1
InChIKeyREXMNXOJMWLOPI-INIZCTEOSA-N
MW409.80 g/mol
LogP3.39
Rot. Bonds1

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

(4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133758) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is (4aS)-9-[3-chloro-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-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133758
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name(4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cc(Cl)cc(C(F)(F)F)c3)cc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C19H15ClF3N3O2/c20-13-6-11(5-12(8-13)19(21,22)23)10-1-2-15-14(7-10)18(28)26-4-3-24-9-16(26)17(27)25-15/h1-2,5-8,16,24H,3-4,9H2,(H,25,27)/t16-/m0/s1
InChIKeyREXMNXOJMWLOPI-INIZCTEOSA-N
XLogP3.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
CID 169133685
(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 10017993
9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 50914638
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3859001
2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 3533369
5,11-dioxo-N-phenyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3816654
9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133688
(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133616
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
[2-[[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 7134933

Frequently Asked Questions

What is the IUPAC name of (4aS)-9-[3-chloro-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-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133758) is (4aS)-9-[3-chloro-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-[3-chloro-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-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3cc(Cl)cc(C(F)(F)F)c3)cc2C(=O)N2CCNC[C@@H]12.
What is the InChIKey of (4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is REXMNXOJMWLOPI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c20-13-6-11(5-12(8-13)19(21,22)23)10-1-2-15-14(7-10)18(28)26-4-3-24-9-16(26)17(27)25-15/h1-2,5-8,16,24H,3-4,9H2,(H,25,27)/t16-/m0/s1.
What are the key properties of (4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 409.80 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).