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

C23H23F3N2O — CID 46032359

IUPAC4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESCc1ccc(O)c(CN2CCCn3cccc3C2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H23F3N2O/c1-16-5-10-21(29)18(14-16)15-28-13-3-12-27-11-2-4-20(27)22(28)17-6-8-19(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3
InChIKeyBWPVJELHAPNDQG-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.52
Rot. Bonds3

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

4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 46032359) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID46032359
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESCc1ccc(O)c(CN2CCCn3cccc3C2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H23F3N2O/c1-16-5-10-21(29)18(14-16)15-28-13-3-12-27-11-2-4-20(27)22(28)17-6-8-19(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3
InChIKeyBWPVJELHAPNDQG-UHFFFAOYSA-N
XLogP5.52
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 46032359) is 4-methyl-2-[[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 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Cc1ccc(O)c(CN2CCCn3cccc3C2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is BWPVJELHAPNDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-16-5-10-21(29)18(14-16)15-28-13-3-12-27-11-2-4-20(27)22(28)17-6-8-19(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3.
What are the key properties of 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 400.44 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 46032359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).