6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C26H22F4N6O2 — CID 58063619

IUPAC6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1Nc1cccnc1
InChIInChI=1S/C26H22F4N6O2/c1-38-24-12-16(7-9-20(24)32-17-4-3-11-31-13-17)21-14-36(34-33-21)23-10-8-18-19(27)5-2-6-22(18)35(25(23)37)15-26(28,29)30/h2-7,9,11-14,23,32H,8,10,15H2,1H3
InChIKeyHCDWZGCUJXZSET-UHFFFAOYSA-N
MW526.49 g/mol
LogP5.31
Rot. Bonds6

About 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063619) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID58063619
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1Nc1cccnc1
InChIInChI=1S/C26H22F4N6O2/c1-38-24-12-16(7-9-20(24)32-17-4-3-11-31-13-17)21-14-36(34-33-21)23-10-8-18-19(27)5-2-6-22(18)35(25(23)37)15-26(28,29)30/h2-7,9,11-14,23,32H,8,10,15H2,1H3
InChIKeyHCDWZGCUJXZSET-UHFFFAOYSA-N
XLogP5.31
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063619) is 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1Nc1cccnc1.
What is the InChIKey of 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is HCDWZGCUJXZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-38-24-12-16(7-9-20(24)32-17-4-3-11-31-13-17)21-14-36(34-33-21)23-10-8-18-19(27)5-2-6-22(18)35(25(23)37)15-26(28,29)30/h2-7,9,11-14,23,32H,8,10,15H2,1H3.
What are the key properties of 6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[3-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 526.49 g/mol, XLogP of 5.31, 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-methoxy-4-(pyridin-3-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 58063619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).