6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C22H18F2N6O — CID 59472510

IUPAC6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5NC4=O)nn3)cc2F)cn1
InChIInChI=1S/C22H18F2N6O/c1-13-10-29(12-25-13)20-7-5-14(9-17(20)24)19-11-30(28-27-19)21-8-6-15-16(23)3-2-4-18(15)26-22(21)31/h2-5,7,9-12,21H,6,8H2,1H3,(H,26,31)
InChIKeyNTMMWSSGQBJQQC-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.84
Rot. Bonds3

About 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 59472510) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID59472510
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5NC4=O)nn3)cc2F)cn1
InChIInChI=1S/C22H18F2N6O/c1-13-10-29(12-25-13)20-7-5-14(9-17(20)24)19-11-30(28-27-19)21-8-6-15-16(23)3-2-4-18(15)26-22(21)31/h2-5,7,9-12,21H,6,8H2,1H3,(H,26,31)
InChIKeyNTMMWSSGQBJQQC-UHFFFAOYSA-N
XLogP3.84
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 59472510) is 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5NC4=O)nn3)cc2F)cn1.
What is the InChIKey of 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NTMMWSSGQBJQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-13-10-29(12-25-13)20-7-5-14(9-17(20)24)19-11-30(28-27-19)21-8-6-15-16(23)3-2-4-18(15)26-22(21)31/h2-5,7,9-12,21H,6,8H2,1H3,(H,26,31).
What are the key properties of 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 420.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 59472510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).