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

C23H18F3N3O4 — CID 139478599

IUPAC8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@H](O)C4)c3)cc21
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)33-16-2-4-20-18(11-16)28-22(31)17-9-13(1-3-19(17)32-20)14-5-7-27-21(10-14)29-8-6-15(30)12-29/h1-5,7,9-11,15,30H,6,8,12H2,(H,28,31)/t15-/m0/s1
InChIKeyZLKDKEJEDLZRNA-HNNXBMFYSA-N
MW457.41 g/mol
LogP4.58
Rot. Bonds3

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

8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478599) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478599
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@H](O)C4)c3)cc21
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)33-16-2-4-20-18(11-16)28-22(31)17-9-13(1-3-19(17)32-20)14-5-7-27-21(10-14)29-8-6-15(30)12-29/h1-5,7,9-11,15,30H,6,8,12H2,(H,28,31)/t15-/m0/s1
InChIKeyZLKDKEJEDLZRNA-HNNXBMFYSA-N
XLogP4.58
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

10-Fluoro-2-[(4-hydroxycyclohexyl)amino]-5-methylpyrido[4,3-b][1,4]benzoxazepin-6-one
CID 118352423
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508838
CID 139478595
US11649218, Example NCGC00532289
CID 139478646
US11649218, Example NCGC00507975
CID 139478649
US11649218, Example NCGC00508972
CID 139478650
US11649218, Example NCGC00508973
CID 139478654
N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide
CID 164735186
US11649218, Example NCGC00507969
CID 139467313
US11649218, Example NCGC00373063
CID 139467393
US11649218, Example NCGC00481507
CID 139467866
US11649218, Example NCGC00373060
CID 139478606

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478599) is 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@H](O)C4)c3)cc21.
What is the InChIKey of 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is ZLKDKEJEDLZRNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c24-23(25,26)33-16-2-4-20-18(11-16)28-22(31)17-9-13(1-3-19(17)32-20)14-5-7-27-21(10-14)29-8-6-15(30)12-29/h1-5,7,9-11,15,30H,6,8,12H2,(H,28,31)/t15-/m0/s1.
What are the key properties of 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 457.41 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).