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

C24H21F3N4O3 — CID 139467393

IUPAC8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN1CCN(c2cc(-c3ccc4c(c3)C(=O)Nc3cc(OC(F)(F)F)ccc3O4)ccn2)CC1
InChIInChI=1S/C24H21F3N4O3/c1-30-8-10-31(11-9-30)22-13-16(6-7-28-22)15-2-4-20-18(12-15)23(32)29-19-14-17(34-24(25,26)27)3-5-21(19)33-20/h2-7,12-14H,8-11H2,1H3,(H,29,32)
InChIKeyKTJCMCBSYXFPMI-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.76
Rot. Bonds3

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

8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139467393) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139467393
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN1CCN(c2cc(-c3ccc4c(c3)C(=O)Nc3cc(OC(F)(F)F)ccc3O4)ccn2)CC1
InChIInChI=1S/C24H21F3N4O3/c1-30-8-10-31(11-9-30)22-13-16(6-7-28-22)15-2-4-20-18(12-15)23(32)29-19-14-17(34-24(25,26)27)3-5-21(19)33-20/h2-7,12-14H,8-11H2,1H3,(H,29,32)
InChIKeyKTJCMCBSYXFPMI-UHFFFAOYSA-N
XLogP4.76
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Sonidegib
CID 24775005
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440296
3-tert-butyl-N-(3-(3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)benzamide
CID 44133721
3-tert-butyl-N-(3-(2-methyl-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy) phenyl)benzamide
CID 44133905
3-tert-butyl-N-(3-(2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)benzamide
CID 44134090
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
4-methoxy-N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86297276
N-(2,5-dimethoxy-4-{[(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino}phenyl)benzamide
CID 3240476
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
US10130633, Example 131
CID 90459713
US10130633, Example 158
CID 90459849
US10130633, Example 132
CID 122535834

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139467393) is 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is CN1CCN(c2cc(-c3ccc4c(c3)C(=O)Nc3cc(OC(F)(F)F)ccc3O4)ccn2)CC1.
What is the InChIKey of 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is KTJCMCBSYXFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-30-8-10-31(11-9-30)22-13-16(6-7-28-22)15-2-4-20-18(12-15)23(32)29-19-14-17(34-24(25,26)27)3-5-21(19)33-20/h2-7,12-14H,8-11H2,1H3,(H,29,32).
What are the key properties of 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 470.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139467393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).