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

C21H21FN2O — CID 46032726

IUPAC2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCn2cccc2C1c1cccc(F)c1
InChIInChI=1S/C21H21FN2O/c22-18-8-3-7-16(14-18)21-19-9-4-11-23(19)12-5-13-24(21)15-17-6-1-2-10-20(17)25/h1-4,6-11,14,21,25H,5,12-13,15H2
InChIKeyMKHYGLPBYRDRJG-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.33
Rot. Bonds3

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

2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 46032726) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID46032726
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCn2cccc2C1c1cccc(F)c1
InChIInChI=1S/C21H21FN2O/c22-18-8-3-7-16(14-18)21-19-9-4-11-23(19)12-5-13-24(21)15-17-6-1-2-10-20(17)25/h1-4,6-11,14,21,25H,5,12-13,15H2
InChIKeyMKHYGLPBYRDRJG-UHFFFAOYSA-N
XLogP4.33
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.33
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-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 46032726) is 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccccc1CN1CCCn2cccc2C1c1cccc(F)c1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is MKHYGLPBYRDRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-18-8-3-7-16(14-18)21-19-9-4-11-23(19)12-5-13-24(21)15-17-6-1-2-10-20(17)25/h1-4,6-11,14,21,25H,5,12-13,15H2.
What are the key properties of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 336.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 46032726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).