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

C26H22F3N5O2 — CID 46220546

IUPAC3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccncc1
InChIInChI=1S/C26H22F3N5O2/c1-36-24-14-19(6-8-20(24)17-10-12-30-13-11-17)21-15-34(32-31-21)23-9-7-18-4-2-3-5-22(18)33(25(23)35)16-26(27,28)29/h2-6,8,10-15,23H,7,9,16H2,1H3
InChIKeyTXJSGRKIOZYOPW-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.10
Rot. Bonds5

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

3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 46220546) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID46220546
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccncc1
InChIInChI=1S/C26H22F3N5O2/c1-36-24-14-19(6-8-20(24)17-10-12-30-13-11-17)21-15-34(32-31-21)23-9-7-18-4-2-3-5-22(18)33(25(23)35)16-26(27,28)29/h2-6,8,10-15,23H,7,9,16H2,1H3
InChIKeyTXJSGRKIOZYOPW-UHFFFAOYSA-N
XLogP5.10
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 46220546) is 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccncc1.
What is the InChIKey of 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is TXJSGRKIOZYOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-36-24-14-19(6-8-20(24)17-10-12-30-13-11-17)21-15-34(32-31-21)23-9-7-18-4-2-3-5-22(18)33(25(23)35)16-26(27,28)29/h2-6,8,10-15,23H,7,9,16H2,1H3.
What are the key properties of 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 493.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxy-4-pyridin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 46220546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).