(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide

C26H24F3N5O — CID 130329186

IUPAC(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESN/C=N/c1ccc(C2=CC(/C=C/C(=O)Nc3ccc4c(c3)CN(CC(F)(F)F)C4)C=NC=C2)cc1
InChIInChI=1S/C26H24F3N5O/c27-26(28,29)16-34-14-21-4-7-24(12-22(21)15-34)33-25(35)8-1-18-11-20(9-10-31-13-18)19-2-5-23(6-3-19)32-17-30/h1-13,17-18H,14-16H2,(H2,30,32)(H,33,35)/b8-1+
InChIKeyBFXYABKCYHOTLN-UNXLUWIOSA-N
MW479.51 g/mol
LogP4.98
Rot. Bonds6

About (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide

(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 130329186) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID130329186
Molecular FormulaC26H24F3N5O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESN/C=N/c1ccc(C2=CC(/C=C/C(=O)Nc3ccc4c(c3)CN(CC(F)(F)F)C4)C=NC=C2)cc1
InChIInChI=1S/C26H24F3N5O/c27-26(28,29)16-34-14-21-4-7-24(12-22(21)15-34)33-25(35)8-1-18-11-20(9-10-31-13-18)19-2-5-23(6-3-19)32-17-30/h1-13,17-18H,14-16H2,(H2,30,32)(H,33,35)/b8-1+
InChIKeyBFXYABKCYHOTLN-UNXLUWIOSA-N
XLogP4.98
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 130329194
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
CID 144712775
(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
CID 167546364
(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide
CID 167563175
(E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
CID 167576473
(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide
CID 167641556
2,2,2-trifluoro-N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]acetamide
CID 110443232

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 130329186) is (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide is N/C=N/c1ccc(C2=CC(/C=C/C(=O)Nc3ccc4c(c3)CN(CC(F)(F)F)C4)C=NC=C2)cc1.
What is the InChIKey of (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is BFXYABKCYHOTLN-UNXLUWIOSA-N. The full InChI is InChI=1S/C26H24F3N5O/c27-26(28,29)16-34-14-21-4-7-24(12-22(21)15-34)33-25(35)8-1-18-11-20(9-10-31-13-18)19-2-5-23(6-3-19)32-17-30/h1-13,17-18H,14-16H2,(H2,30,32)(H,33,35)/b8-1+.
What are the key properties of (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 479.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 130329186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).