1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone

C22H19ClF3N5O2 — CID 137485134

IUPAC1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Cl)ccc2-c2c(C3CCN(c4cccnn4)CC3)noc2C1)C(F)(F)F
InChIInChI=1S/C22H19ClF3N5O2/c23-15-3-4-16-14(10-15)11-31(21(32)22(24,25)26)12-17-19(16)20(29-33-17)13-5-8-30(9-6-13)18-2-1-7-27-28-18/h1-4,7,10,13H,5-6,8-9,11-12H2
InChIKeyFLXKPEOYCDVQPW-UHFFFAOYSA-N
MW477.87 g/mol
LogP4.57
Rot. Bonds2

About 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone

1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 137485134) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
PubChem CID137485134
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Cl)ccc2-c2c(C3CCN(c4cccnn4)CC3)noc2C1)C(F)(F)F
InChIInChI=1S/C22H19ClF3N5O2/c23-15-3-4-16-14(10-15)11-31(21(32)22(24,25)26)12-17-19(16)20(29-33-17)13-5-8-30(9-6-13)18-2-1-7-27-28-18/h1-4,7,10,13H,5-6,8-9,11-12H2
InChIKeyFLXKPEOYCDVQPW-UHFFFAOYSA-N
XLogP4.57
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone (CID 137485134) is 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2cc(Cl)ccc2-c2c(C3CCN(c4cccnn4)CC3)noc2C1)C(F)(F)F.
What is the InChIKey of 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is FLXKPEOYCDVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c23-15-3-4-16-14(10-15)11-31(21(32)22(24,25)26)12-17-19(16)20(29-33-17)13-5-8-30(9-6-13)18-2-1-7-27-28-18/h1-4,7,10,13H,5-6,8-9,11-12H2.
What are the key properties of 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 477.87 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 137485134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).