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

C23H19F3N2O4S — CID 139478582

IUPAC8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCOCC4)s3)cc21
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)32-15-2-5-20-18(12-15)27-22(29)17-11-14(1-4-19(17)31-20)21-6-3-16(33-21)13-28-7-9-30-10-8-28/h1-6,11-12H,7-10,13H2,(H,27,29)
InChIKeyYUOFEULCLXLTEL-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.50
Rot. Bonds4

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

8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478582) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478582
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCOCC4)s3)cc21
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)32-15-2-5-20-18(12-15)27-22(29)17-11-14(1-4-19(17)31-20)21-6-3-16(33-21)13-28-7-9-30-10-8-28/h1-6,11-12H,7-10,13H2,(H,27,29)
InChIKeyYUOFEULCLXLTEL-UHFFFAOYSA-N
XLogP5.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-N-ethyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877912
US11649218, Example NCGC00373057
CID 139467551
N-(2,5-diethoxyphenyl)-5-phenylthiophene-2-carboxamide
CID 16012306
N-[3-[4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-7-oxo-5-phenylthieno[3,2-b]pyran-3-carboxamide
CID 9873503
US11649218, Example NCGC00373064
CID 139467412
US11649218, Example NCGC00356688
CID 139467566
US11649218, Example NCGC00356745
CID 139467971
US11649218, Example NCGC00388557
CID 139478580
US11649218, Example NCGC00388560
CID 139478581
US11649218, Example NCGC00388580
CID 139479181
N-(2,5-dimethoxyphenyl)-N-ethyl-8-methyl-4-oxo-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16008848
US11649218, Example NCGC00388547
CID 139468006

Frequently Asked Questions

What is the IUPAC name of 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478582) is 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCOCC4)s3)cc21.
What is the InChIKey of 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is YUOFEULCLXLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c24-23(25,26)32-15-2-5-20-18(12-15)27-22(29)17-11-14(1-4-19(17)31-20)21-6-3-16(33-21)13-28-7-9-30-10-8-28/h1-6,11-12H,7-10,13H2,(H,27,29).
What are the key properties of 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 476.48 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).