6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one

C23H21F4N7O — CID 91515961

IUPAC6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one
SMILES[H]/N=C/C(=C/N=C/c1cn(C2CCC3C(F)=CC=CC3N(CC(F)(F)F)C2=O)nn1)c1ccncc1
InChIInChI=1S/C23H21F4N7O/c24-19-2-1-3-20-18(19)4-5-21(22(35)33(20)14-23(25,26)27)34-13-17(31-32-34)12-30-11-16(10-28)15-6-8-29-9-7-15/h1-3,6-13,18,20-21,28H,4-5,14H2/b16-11?,28-10+,30-12+
InChIKeyGDPGBSDHQAKTRF-GWWWBITMSA-N
MW487.46 g/mol
LogP3.92
Rot. Bonds6

About 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one

6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one (PubChem CID 91515961) has the molecular formula C23H21F4N7O and a molecular weight of 487.46 g/mol. Its IUPAC name is 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one
PubChem CID91515961
Molecular FormulaC23H21F4N7O
Molecular Weight487.46 g/mol
Exact Mass487.17
IUPAC Name6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one
SMILES[H]/N=C/C(=C/N=C/c1cn(C2CCC3C(F)=CC=CC3N(CC(F)(F)F)C2=O)nn1)c1ccncc1
InChIInChI=1S/C23H21F4N7O/c24-19-2-1-3-20-18(19)4-5-21(22(35)33(20)14-23(25,26)27)34-13-17(31-32-34)12-30-11-16(10-28)15-6-8-29-9-7-15/h1-3,6-13,18,20-21,28H,4-5,14H2/b16-11?,28-10+,30-12+
InChIKeyGDPGBSDHQAKTRF-GWWWBITMSA-N
XLogP3.92
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one (CID 91515961) is 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one is [H]/N=C/C(=C/N=C/c1cn(C2CCC3C(F)=CC=CC3N(CC(F)(F)F)C2=O)nn1)c1ccncc1.
What is the InChIKey of 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one?
The InChIKey is GDPGBSDHQAKTRF-GWWWBITMSA-N. The full InChI is InChI=1S/C23H21F4N7O/c24-19-2-1-3-20-18(19)4-5-21(22(35)33(20)14-23(25,26)27)34-13-17(31-32-34)12-30-11-16(10-28)15-6-8-29-9-7-15/h1-3,6-13,18,20-21,28H,4-5,14H2/b16-11?,28-10+,30-12+.
What are the key properties of 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one has a molecular weight of 487.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 91515961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).