1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one

C27H28F2N6O2 — CID 59472687

IUPAC1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CC(C)(C)c4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28F2N6O2/c1-17-13-33(16-30-17)22-10-9-18(11-24(22)37-4)20-14-35(32-31-20)23-12-27(2,3)19-7-5-6-8-21(19)34(26(23)36)15-25(28)29/h5-11,13-14,16,23,25H,12,15H2,1-4H3
InChIKeyPIKZUAIRXBJTMP-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.97
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one

1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one (PubChem CID 59472687) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
PubChem CID59472687
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CC(C)(C)c4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28F2N6O2/c1-17-13-33(16-30-17)22-10-9-18(11-24(22)37-4)20-14-35(32-31-20)23-12-27(2,3)19-7-5-6-8-21(19)34(26(23)36)15-25(28)29/h5-11,13-14,16,23,25H,12,15H2,1-4H3
InChIKeyPIKZUAIRXBJTMP-UHFFFAOYSA-N
XLogP4.97
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2-methylprop-2-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472613
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
CID 59472614
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one
CID 59472579
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472585
(3S)-6,8-difluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472480
(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472872
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 59472500
(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 70275556
(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)azepan-2-one
CID 70695912
(3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one
CID 70687533
(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472563
4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-phenyl-1H-pyridazin-6-one
CID 59472479

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one (CID 59472687) is 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one is COc1cc(-c2cn(C3CC(C)(C)c4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
The InChIKey is PIKZUAIRXBJTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-17-13-33(16-30-17)22-10-9-18(11-24(22)37-4)20-14-35(32-31-20)23-12-27(2,3)19-7-5-6-8-21(19)34(26(23)36)15-25(28)29/h5-11,13-14,16,23,25H,12,15H2,1-4H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one has a molecular weight of 506.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 59472687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).