8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C25H22F3N3O4 — CID 139467866

IUPAC8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OCCC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)6-10-34-18-2-4-22-20(15-18)30-24(32)19-13-16(1-3-21(19)35-22)17-5-7-29-23(14-17)31-8-11-33-12-9-31/h1-5,7,13-15H,6,8-12H2,(H,30,32)
InChIKeyRUFIBBKFWQVWBE-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.27
Rot. Bonds5

About 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139467866) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139467866
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OCCC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)6-10-34-18-2-4-22-20(15-18)30-24(32)19-13-16(1-3-21(19)35-22)17-5-7-29-23(14-17)31-8-11-33-12-9-31/h1-5,7,13-15H,6,8-12H2,(H,30,32)
InChIKeyRUFIBBKFWQVWBE-UHFFFAOYSA-N
XLogP5.27
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

Sonidegib
CID 24775005
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
N-(2,5-dimethoxy-4-{[(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino}phenyl)benzamide
CID 3240476
N-(3-methoxy-4-morpholin-4-ylphenyl)-4-[2-methoxy-5-(trifluoromethyl)phenyl]pyridin-2-amine
CID 71540733
N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166629065
N-[5-methyl-6-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166631099
4-(2-morpholin-4-ylethoxy)-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72201872
5-(tert-Butyl)-3-(3-(2,3-difluoro-4-((2-(phenylamino)pyridin-4-yl)oxy)phenyl)ureido)-2-methoxy-N-(oxetan-3-yl)benzamide
CID 86273543
US10130633, Example 131
CID 90459713
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508838
CID 139478595
US11649218, Example NCGC00508975
CID 139478599

Frequently Asked Questions

What is the IUPAC name of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139467866) is 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OCCC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21.
What is the InChIKey of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RUFIBBKFWQVWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)6-10-34-18-2-4-22-20(15-18)30-24(32)19-13-16(1-3-21(19)35-22)17-5-7-29-23(14-17)31-8-11-33-12-9-31/h1-5,7,13-15H,6,8-12H2,(H,30,32).
What are the key properties of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 485.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(3,3,3-trifluoropropoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139467866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).