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

C29H22F4N6O — CID 46841728

IUPAC6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(Nc4ccc5ncccc5c4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C29H22F4N6O/c30-23-4-1-5-26-22(23)11-13-27(28(40)38(26)17-29(31,32)33)39-16-25(36-37-39)18-6-8-20(9-7-18)35-21-10-12-24-19(15-21)3-2-14-34-24/h1-10,12,14-16,27,35H,11,13,17H2
InChIKeyYDMKWMGEBDYOMR-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.46
Rot. Bonds5

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

6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 46841728) has the molecular formula C29H22F4N6O and a molecular weight of 546.53 g/mol. Its IUPAC name is 6-fluoro-3-[4-[4-(quinolin-6-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-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID46841728
Molecular FormulaC29H22F4N6O
Molecular Weight546.53 g/mol
Exact Mass546.18
IUPAC Name6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(Nc4ccc5ncccc5c4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C29H22F4N6O/c30-23-4-1-5-26-22(23)11-13-27(28(40)38(26)17-29(31,32)33)39-16-25(36-37-39)18-6-8-20(9-7-18)35-21-10-12-24-19(15-21)3-2-14-34-24/h1-10,12,14-16,27,35H,11,13,17H2
InChIKeyYDMKWMGEBDYOMR-UHFFFAOYSA-N
XLogP6.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.46
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-[4-(quinolin-6-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-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 46841728) is 6-fluoro-3-[4-[4-(quinolin-6-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-[4-(quinolin-6-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-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is O=C1C(n2cc(-c3ccc(Nc4ccc5ncccc5c4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F.
What is the InChIKey of 6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is YDMKWMGEBDYOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O/c30-23-4-1-5-26-22(23)11-13-27(28(40)38(26)17-29(31,32)33)39-16-25(36-37-39)18-6-8-20(9-7-18)35-21-10-12-24-19(15-21)3-2-14-34-24/h1-10,12,14-16,27,35H,11,13,17H2.
What are the key properties of 6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 546.53 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 46841728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).