3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile

C20H14F3N3O — CID 5331105

IUPAC3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile
SMILESN#CCCc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)12-4-6-16-13(9-12)14-10-18(27)25-17-5-3-11(2-1-7-24)8-15(17)19(14)26-16/h3-6,8-9,26H,1-2,10H2,(H,25,27)
InChIKeySHBOZSJPVRMXBA-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.80
Rot. Bonds2

About 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile

3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile (PubChem CID 5331105) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile
PubChem CID5331105
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile
SMILESN#CCCc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)12-4-6-16-13(9-12)14-10-18(27)25-17-5-3-11(2-1-7-24)8-15(17)19(14)26-16/h3-6,8-9,26H,1-2,10H2,(H,25,27)
InChIKeySHBOZSJPVRMXBA-UHFFFAOYSA-N
XLogP4.80
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile?
The IUPAC name of 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile (CID 5331105) is 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile.
What is the SMILES notation for 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile?
The canonical SMILES for 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile is N#CCCc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2.
What is the InChIKey of 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile?
The InChIKey is SHBOZSJPVRMXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O/c21-20(22,23)12-4-6-16-13(9-12)14-10-18(27)25-17-5-3-11(2-1-7-24)8-15(17)19(14)26-16/h3-6,8-9,26H,1-2,10H2,(H,25,27).
What are the key properties of 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile?
3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile has a molecular weight of 369.35 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]propanenitrile is sourced from PubChem (CID 5331105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).