2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

C23H23F3N2O2 — CID 46032354

IUPAC2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESCOc1cc(CN2CCCn3cccc3C2c2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C23H23F3N2O2/c1-30-21-14-16(5-10-20(21)29)15-28-13-3-12-27-11-2-4-19(27)22(28)17-6-8-18(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3
InChIKeyFGZYYWCZTKNNSG-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.22
Rot. Bonds4

About 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 46032354) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID46032354
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESCOc1cc(CN2CCCn3cccc3C2c2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C23H23F3N2O2/c1-30-21-14-16(5-10-20(21)29)15-28-13-3-12-27-11-2-4-19(27)22(28)17-6-8-18(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3
InChIKeyFGZYYWCZTKNNSG-UHFFFAOYSA-N
XLogP5.22
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 46032354) is 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is COc1cc(CN2CCCn3cccc3C2c2ccc(C(F)(F)F)cc2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is FGZYYWCZTKNNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-30-21-14-16(5-10-20(21)29)15-28-13-3-12-27-11-2-4-19(27)22(28)17-6-8-18(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3.
What are the key properties of 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 416.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 46032354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).