2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C18H21F3N2O2 — CID 162813071

IUPAC2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(F)cc2OC2CN(C3CCC(F)(F)CC3)CC21
InChIInChI=1S/C18H21F3N2O2/c1-22-14-9-23(12-4-6-18(20,21)7-5-12)10-16(14)25-15-8-11(19)2-3-13(15)17(22)24/h2-3,8,12,14,16H,4-7,9-10H2,1H3
InChIKeyPANQYYXTBGAPSH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.92
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 162813071) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID162813071
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(F)cc2OC2CN(C3CCC(F)(F)CC3)CC21
InChIInChI=1S/C18H21F3N2O2/c1-22-14-9-23(12-4-6-18(20,21)7-5-12)10-16(14)25-15-8-11(19)2-3-13(15)17(22)24/h2-3,8,12,14,16H,4-7,9-10H2,1H3
InChIKeyPANQYYXTBGAPSH-UHFFFAOYSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 162813071) is 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(F)cc2OC2CN(C3CCC(F)(F)CC3)CC21.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is PANQYYXTBGAPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-22-14-9-23(12-4-6-18(20,21)7-5-12)10-16(14)25-15-8-11(19)2-3-13(15)17(22)24/h2-3,8,12,14,16H,4-7,9-10H2,1H3.
What are the key properties of 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 354.37 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 162813071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).