5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one

C23H17F7N2O4 — CID 155595296

IUPAC5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one
SMILESO=C1C2=C(CN1c1ccc(OCC(F)(F)F)cc1)C(c1ccc(F)cc1OCC(F)(F)F)=NCCO2
InChIInChI=1S/C23H17F7N2O4/c24-13-1-6-16(18(9-13)36-12-23(28,29)30)19-17-10-32(21(33)20(17)34-8-7-31-19)14-2-4-15(5-3-14)35-11-22(25,26)27/h1-6,9H,7-8,10-12H2
InChIKeyOBVXZCXWERXUBH-UHFFFAOYSA-N
MW518.39 g/mol
LogP4.83
Rot. Bonds6

About 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one

5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 155595296) has the molecular formula C23H17F7N2O4 and a molecular weight of 518.39 g/mol. Its IUPAC name is 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one
PubChem CID155595296
Molecular FormulaC23H17F7N2O4
Molecular Weight518.39 g/mol
Exact Mass518.11
IUPAC Name5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one
SMILESO=C1C2=C(CN1c1ccc(OCC(F)(F)F)cc1)C(c1ccc(F)cc1OCC(F)(F)F)=NCCO2
InChIInChI=1S/C23H17F7N2O4/c24-13-1-6-16(18(9-13)36-12-23(28,29)30)19-17-10-32(21(33)20(17)34-8-7-31-19)14-2-4-15(5-3-14)35-11-22(25,26)27/h1-6,9H,7-8,10-12H2
InChIKeyOBVXZCXWERXUBH-UHFFFAOYSA-N
XLogP4.83
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 163405481
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(methoxymethyl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405548
2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595428
6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595479
2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405532
2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405524
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405336
2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine
CID 155595455
2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405417
4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405549
4-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-2-(4-fluorophenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405538
2-[4-(difluoromethoxy)phenyl]-4-[4-fluoro-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405463

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one (CID 155595296) is 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one is O=C1C2=C(CN1c1ccc(OCC(F)(F)F)cc1)C(c1ccc(F)cc1OCC(F)(F)F)=NCCO2.
What is the InChIKey of 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is OBVXZCXWERXUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N2O4/c24-13-1-6-16(18(9-13)36-12-23(28,29)30)19-17-10-32(21(33)20(17)34-8-7-31-19)14-2-4-15(5-3-14)35-11-22(25,26)27/h1-6,9H,7-8,10-12H2.
What are the key properties of 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one?
5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 518.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-7-[4-(2,2,2-trifluoroethoxy)phenyl]-3,6-dihydro-2H-pyrrolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 155595296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).