5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C16H14F4N4O3 — CID 134474483

IUPAC5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)CCCOC3)c(F)cc1C#N)C(F)(F)F
InChIInChI=1S/C16H14F4N4O3/c1-9(16(18,19)20)27-13-6-12(11(17)5-10(13)7-21)24-15(25)23-3-2-4-26-8-14(23)22-24/h5-6,9H,2-4,8H2,1H3/t9-/m0/s1
InChIKeyOZJCPCUDKOAGRC-VIFPVBQESA-N
MW386.31 g/mol
LogP2.29
Rot. Bonds3

About 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 134474483) has the molecular formula C16H14F4N4O3 and a molecular weight of 386.31 g/mol. Its IUPAC name is 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID134474483
Molecular FormulaC16H14F4N4O3
Molecular Weight386.31 g/mol
Exact Mass386.10
IUPAC Name5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)CCCOC3)c(F)cc1C#N)C(F)(F)F
InChIInChI=1S/C16H14F4N4O3/c1-9(16(18,19)20)27-13-6-12(11(17)5-10(13)7-21)24-15(25)23-3-2-4-26-8-14(23)22-24/h5-6,9H,2-4,8H2,1H3/t9-/m0/s1
InChIKeyOZJCPCUDKOAGRC-VIFPVBQESA-N
XLogP2.29
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 134474483) is 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1cc(-n2nc3n(c2=O)CCCOC3)c(F)cc1C#N)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is OZJCPCUDKOAGRC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F4N4O3/c1-9(16(18,19)20)27-13-6-12(11(17)5-10(13)7-21)24-15(25)23-3-2-4-26-8-14(23)22-24/h5-6,9H,2-4,8H2,1H3/t9-/m0/s1.
What are the key properties of 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 386.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 134474483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).