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

C23H18F3N3O4 — CID 139478646

IUPAC8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@@H](O)C4)n3)cc21
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)33-15-5-7-20-18(11-15)28-22(31)16-10-13(4-6-19(16)32-20)17-2-1-3-21(27-17)29-9-8-14(30)12-29/h1-7,10-11,14,30H,8-9,12H2,(H,28,31)/t14-/m1/s1
InChIKeyNZWQXAVRTMTIQV-CQSZACIVSA-N
MW457.41 g/mol
LogP4.58
Rot. Bonds3

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

8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478646) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478646
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@@H](O)C4)n3)cc21
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)33-15-5-7-20-18(11-15)28-22(31)16-10-13(4-6-19(16)32-20)17-2-1-3-21(27-17)29-9-8-14(30)12-29/h1-7,10-11,14,30H,8-9,12H2,(H,28,31)/t14-/m1/s1
InChIKeyNZWQXAVRTMTIQV-CQSZACIVSA-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

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478646) is 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@@H](O)C4)n3)cc21.
What is the InChIKey of 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is NZWQXAVRTMTIQV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c24-23(25,26)33-15-5-7-20-18(11-15)28-22(31)16-10-13(4-6-19(16)32-20)17-2-1-3-21(27-17)29-9-8-14(30)12-29/h1-7,10-11,14,30H,8-9,12H2,(H,28,31)/t14-/m1/s1.
What are the key properties of 8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-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-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).