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

C25H20F4N6O — CID 58063520

IUPAC6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(Cc4cncnc4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C25H20F4N6O/c26-20-2-1-3-22-19(20)8-9-23(24(36)34(22)14-25(27,28)29)35-13-21(32-33-35)18-6-4-16(5-7-18)10-17-11-30-15-31-12-17/h1-7,11-13,15,23H,8-10,14H2
InChIKeyNGAATJNLZOMMAM-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.55
Rot. Bonds5

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

6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063520) has the molecular formula C25H20F4N6O and a molecular weight of 496.47 g/mol. Its IUPAC name is 6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID58063520
Molecular FormulaC25H20F4N6O
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(Cc4cncnc4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C25H20F4N6O/c26-20-2-1-3-22-19(20)8-9-23(24(36)34(22)14-25(27,28)29)35-13-21(32-33-35)18-6-4-16(5-7-18)10-17-11-30-15-31-12-17/h1-7,11-13,15,23H,8-10,14H2
InChIKeyNGAATJNLZOMMAM-UHFFFAOYSA-N
XLogP4.55
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 24808514
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868665
2-{(5S)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868793
CID 59472599
CID 59472599
CID 59472735
CID 59472735
CID 59472765
CID 59472765
(3S)-6-fluoro-3-[4-[2-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187801
2-(2-Fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone
CID 71580777
6-fluoro-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122186849

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)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-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063520) is 6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)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-[4-(pyrimidin-5-ylmethyl)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-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is O=C1C(n2cc(-c3ccc(Cc4cncnc4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F.
What is the InChIKey of 6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is NGAATJNLZOMMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O/c26-20-2-1-3-22-19(20)8-9-23(24(36)34(22)14-25(27,28)29)35-13-21(32-33-35)18-6-4-16(5-7-18)10-17-11-30-15-31-12-17/h1-7,11-13,15,23H,8-10,14H2.
What are the key properties of 6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 496.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[4-(pyrimidin-5-ylmethyl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 58063520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).