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

C20H12F3N3O — CID 5331112

IUPAC(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIInChI=1S/C20H12F3N3O/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/h1-6,8-9,26H,10H2,(H,25,27)/b2-1+
InChIKeyMVWNPTRDUDXOPY-OWOJBTEDSA-N
MW367.33 g/mol
LogP4.89
Rot. Bonds1

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

(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile (PubChem CID 5331112) has the molecular formula C20H12F3N3O and a molecular weight of 367.33 g/mol. Its IUPAC name is (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile
PubChem CID5331112
Molecular FormulaC20H12F3N3O
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIInChI=1S/C20H12F3N3O/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/h1-6,8-9,26H,10H2,(H,25,27)/b2-1+
InChIKeyMVWNPTRDUDXOPY-OWOJBTEDSA-N
XLogP4.89
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile (CID 5331112) is (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile is N#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2.
What is the InChIKey of (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile?
The InChIKey is MVWNPTRDUDXOPY-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H12F3N3O/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/h1-6,8-9,26H,10H2,(H,25,27)/b2-1+.
What are the key properties of (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile?
(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile has a molecular weight of 367.33 g/mol, XLogP of 4.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5331112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).