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

C21H21FN2O2 — CID 46032474

IUPAC3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol
SMILESOc1cccc(CN2CCCn3cccc3C2c2ccc(F)cc2)c1O
InChIInChI=1S/C21H21FN2O2/c22-17-9-7-15(8-10-17)20-18-5-2-11-23(18)12-3-13-24(20)14-16-4-1-6-19(25)21(16)26/h1-2,4-11,20,25-26H,3,12-14H2
InChIKeyQYDLDOMTQUZSOH-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.03
Rot. Bonds3

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

3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol (PubChem CID 46032474) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol
PubChem CID46032474
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol
SMILESOc1cccc(CN2CCCn3cccc3C2c2ccc(F)cc2)c1O
InChIInChI=1S/C21H21FN2O2/c22-17-9-7-15(8-10-17)20-18-5-2-11-23(18)12-3-13-24(20)14-16-4-1-6-19(25)21(16)26/h1-2,4-11,20,25-26H,3,12-14H2
InChIKeyQYDLDOMTQUZSOH-UHFFFAOYSA-N
XLogP4.03
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol (CID 46032474) is 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol is Oc1cccc(CN2CCCn3cccc3C2c2ccc(F)cc2)c1O.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol?
The InChIKey is QYDLDOMTQUZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-17-9-7-15(8-10-17)20-18-5-2-11-23(18)12-3-13-24(20)14-16-4-1-6-19(25)21(16)26/h1-2,4-11,20,25-26H,3,12-14H2.
What are the key properties of 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol?
3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol has a molecular weight of 352.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 46032474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).