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

C23H19F3N4O2 — CID 170238507

IUPAC8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)16-2-4-20-18(13-16)29-22(31)17-11-14(1-3-19(17)32-20)15-5-6-28-21(12-15)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H,29,31)
InChIKeyNDNSOHYWJSRAHT-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.53
Rot. Bonds2

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

8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 170238507) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID170238507
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)16-2-4-20-18(13-16)29-22(31)17-11-14(1-3-19(17)32-20)15-5-6-28-21(12-15)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H,29,31)
InChIKeyNDNSOHYWJSRAHT-UHFFFAOYSA-N
XLogP4.53
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 170238507) is 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21.
What is the InChIKey of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is NDNSOHYWJSRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)16-2-4-20-18(13-16)29-22(31)17-11-14(1-3-19(17)32-20)15-5-6-28-21(12-15)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H,29,31).
What are the key properties of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 440.43 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 170238507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).