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

C21H20ClFN2O — CID 42845484

IUPAC4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O/c22-17-6-9-20(26)16(13-17)14-25-12-2-11-24-10-1-3-19(24)21(25)15-4-7-18(23)8-5-15/h1,3-10,13,21,26H,2,11-12,14H2
InChIKeyGZNGYTBXOGFFQP-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.98
Rot. Bonds3

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

4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 42845484) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID42845484
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O/c22-17-6-9-20(26)16(13-17)14-25-12-2-11-24-10-1-3-19(24)21(25)15-4-7-18(23)8-5-15/h1,3-10,13,21,26H,2,11-12,14H2
InChIKeyGZNGYTBXOGFFQP-UHFFFAOYSA-N
XLogP4.98
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.98
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-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 42845484) is 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is GZNGYTBXOGFFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c22-17-6-9-20(26)16(13-17)14-25-12-2-11-24-10-1-3-19(24)21(25)15-4-7-18(23)8-5-15/h1,3-10,13,21,26H,2,11-12,14H2.
What are the key properties of 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 370.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 42845484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).