4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine

C19H17ClF2N4OS — CID 163361619

IUPAC4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3c(F)cc4c(c3Cl)OCC3CNCCN3C4)ccc(F)c2s1
InChIInChI=1S/C19H17ClF2N4OS/c20-15-14(11-1-2-12(21)18-16(11)25-19(23)28-18)13(22)5-9-7-26-4-3-24-6-10(26)8-27-17(9)15/h1-2,5,10,24H,3-4,6-8H2,(H2,23,25)
InChIKeyAOOIOKMRZCUXEG-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.64
Rot. Bonds1

About 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine

4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 163361619) has the molecular formula C19H17ClF2N4OS and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID163361619
Molecular FormulaC19H17ClF2N4OS
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3c(F)cc4c(c3Cl)OCC3CNCCN3C4)ccc(F)c2s1
InChIInChI=1S/C19H17ClF2N4OS/c20-15-14(11-1-2-12(21)18-16(11)25-19(23)28-18)13(22)5-9-7-26-4-3-24-6-10(26)8-27-17(9)15/h1-2,5,10,24H,3-4,6-8H2,(H2,23,25)
InChIKeyAOOIOKMRZCUXEG-UHFFFAOYSA-N
XLogP3.64
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine (CID 163361619) is 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(F)cc4c(c3Cl)OCC3CNCCN3C4)ccc(F)c2s1.
What is the InChIKey of 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is AOOIOKMRZCUXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4OS/c20-15-14(11-1-2-12(21)18-16(11)25-19(23)28-18)13(22)5-9-7-26-4-3-24-6-10(26)8-27-17(9)15/h1-2,5,10,24H,3-4,6-8H2,(H2,23,25).
What are the key properties of 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine?
4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 422.89 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 163361619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).