(3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol

C23H18F3N3O3 — CID 139466902

IUPAC(3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2cccc(-c3ccc4c(c3)C=Nc3cc(OC(F)(F)F)ccc3O4)n2)C1
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)32-17-5-7-21-19(11-17)27-12-15-10-14(4-6-20(15)31-21)18-2-1-3-22(28-18)29-9-8-16(30)13-29/h1-7,10-12,16,30H,8-9,13H2/t16-/m0/s1
InChIKeyGYSIOHSMKCASMP-INIZCTEOSA-N
MW441.41 g/mol
LogP5.07
Rot. Bonds3

About (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol

(3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 139466902) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID139466902
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name(3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2cccc(-c3ccc4c(c3)C=Nc3cc(OC(F)(F)F)ccc3O4)n2)C1
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)32-17-5-7-21-19(11-17)27-12-15-10-14(4-6-20(15)31-21)18-2-1-3-22(28-18)29-9-8-16(30)13-29/h1-7,10-12,16,30H,8-9,13H2/t16-/m0/s1
InChIKeyGYSIOHSMKCASMP-INIZCTEOSA-N
XLogP5.07
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol (CID 139466902) is (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol is O[C@H]1CCN(c2cccc(-c3ccc4c(c3)C=Nc3cc(OC(F)(F)F)ccc3O4)n2)C1.
What is the InChIKey of (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is GYSIOHSMKCASMP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c24-23(25,26)32-17-5-7-21-19(11-17)27-12-15-10-14(4-6-20(15)31-21)18-2-1-3-22(28-18)29-9-8-16(30)13-29/h1-7,10-12,16,30H,8-9,13H2/t16-/m0/s1.
What are the key properties of (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 441.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[3-(trifluoromethoxy)benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 139466902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).