2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol

C22H23FN2O — CID 46032475

IUPAC2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCCn3cccc3C2c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN2O/c1-16-5-10-21(26)18(14-16)15-25-13-3-12-24-11-2-4-20(24)22(25)17-6-8-19(23)9-7-17/h2,4-11,14,22,26H,3,12-13,15H2,1H3
InChIKeyQOWBQOJZIKWCIV-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.64
Rot. Bonds3

About 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol

2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol (PubChem CID 46032475) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
PubChem CID46032475
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCCn3cccc3C2c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN2O/c1-16-5-10-21(26)18(14-16)15-25-13-3-12-24-11-2-4-20(24)22(25)17-6-8-19(23)9-7-17/h2,4-11,14,22,26H,3,12-13,15H2,1H3
InChIKeyQOWBQOJZIKWCIV-UHFFFAOYSA-N
XLogP4.64
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.64
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 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol (CID 46032475) is 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol is Cc1ccc(O)c(CN2CCCn3cccc3C2c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
The InChIKey is QOWBQOJZIKWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c1-16-5-10-21(26)18(14-16)15-25-13-3-12-24-11-2-4-20(24)22(25)17-6-8-19(23)9-7-17/h2,4-11,14,22,26H,3,12-13,15H2,1H3.
What are the key properties of 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol has a molecular weight of 350.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol is sourced from PubChem (CID 46032475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).