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

C23H18F3N3O3 — CID 139479036

IUPAC8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)16-2-4-20-18(13-16)28-22(30)17-11-14(1-3-19(17)32-20)15-5-6-27-21(12-15)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2,(H,28,30)
InChIKeyKXCSZOHSWMSVBA-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.96
Rot. Bonds2

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

8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479036) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479036
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)16-2-4-20-18(13-16)28-22(30)17-11-14(1-3-19(17)32-20)15-5-6-27-21(12-15)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2,(H,28,30)
InChIKeyKXCSZOHSWMSVBA-UHFFFAOYSA-N
XLogP4.96
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sonidegib
CID 24775005
Eleclazine
CID 71183216
Sonidegib Phosphate
CID 45138699
Jts-653
CID 23628017
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 26
CID 57340674
5-Phenyl-2-trifluoromethyl-furan-3-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 16757105
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304
4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318
4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethyl)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 71183362
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072

Frequently Asked Questions

What is the IUPAC name of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479036) is 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21.
What is the InChIKey of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is KXCSZOHSWMSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c24-23(25,26)16-2-4-20-18(13-16)28-22(30)17-11-14(1-3-19(17)32-20)15-5-6-27-21(12-15)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2,(H,28,30).
What are the key properties of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 441.41 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).