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

C23H20F3N3O3S — CID 139478581

IUPAC8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCNCC4)s3)cc21
InChIInChI=1S/C23H20F3N3O3S/c24-23(25,26)32-15-2-5-20-18(12-15)28-22(30)17-11-14(1-4-19(17)31-20)21-6-3-16(33-21)13-29-9-7-27-8-10-29/h1-6,11-12,27H,7-10,13H2,(H,28,30)
InChIKeyABEPMRCYYVXRII-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.08
Rot. Bonds4

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

8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478581) has the molecular formula C23H20F3N3O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478581
Molecular FormulaC23H20F3N3O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Name8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCNCC4)s3)cc21
InChIInChI=1S/C23H20F3N3O3S/c24-23(25,26)32-15-2-5-20-18(12-15)28-22(30)17-11-14(1-4-19(17)31-20)21-6-3-16(33-21)13-29-9-7-27-8-10-29/h1-6,11-12,27H,7-10,13H2,(H,28,30)
InChIKeyABEPMRCYYVXRII-UHFFFAOYSA-N
XLogP5.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478581) is 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCNCC4)s3)cc21.
What is the InChIKey of 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is ABEPMRCYYVXRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S/c24-23(25,26)32-15-2-5-20-18(12-15)28-22(30)17-11-14(1-4-19(17)31-20)21-6-3-16(33-21)13-29-9-7-27-8-10-29/h1-6,11-12,27H,7-10,13H2,(H,28,30).
What are the key properties of 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 475.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).