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

C18H13BrF4N6O — CID 66684138

IUPAC3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ncc(Br)cn3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C18H13BrF4N6O/c19-10-6-24-16(25-7-10)13-8-29(27-26-13)15-5-4-11-12(20)2-1-3-14(11)28(17(15)30)9-18(21,22)23/h1-3,6-8,15H,4-5,9H2
InChIKeySNGDOCCLOJKCMS-UHFFFAOYSA-N
MW485.24 g/mol
LogP3.72
Rot. Bonds3

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

3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 66684138) has the molecular formula C18H13BrF4N6O and a molecular weight of 485.24 g/mol. Its IUPAC name is 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID66684138
Molecular FormulaC18H13BrF4N6O
Molecular Weight485.24 g/mol
Exact Mass484.03
IUPAC Name3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ncc(Br)cn3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C18H13BrF4N6O/c19-10-6-24-16(25-7-10)13-8-29(27-26-13)15-5-4-11-12(20)2-1-3-14(11)28(17(15)30)9-18(21,22)23/h1-3,6-8,15H,4-5,9H2
InChIKeySNGDOCCLOJKCMS-UHFFFAOYSA-N
XLogP3.72
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 66684138) is 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is O=C1C(n2cc(-c3ncc(Br)cn3)nn2)CCc2c(F)cccc2N1CC(F)(F)F.
What is the InChIKey of 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is SNGDOCCLOJKCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N6O/c19-10-6-24-16(25-7-10)13-8-29(27-26-13)15-5-4-11-12(20)2-1-3-14(11)28(17(15)30)9-18(21,22)23/h1-3,6-8,15H,4-5,9H2.
What are the key properties of 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 485.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromopyrimidin-2-yl)triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 66684138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).