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

C21H18ClF3N2O — CID 42847668

IUPAC4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCn2cccc2C1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H18ClF3N2O/c22-14-4-5-20(28)13(9-14)12-27-8-2-7-26-6-1-3-19(26)21(27)15-10-17(24)18(25)11-16(15)23/h1,3-6,9-11,21,28H,2,7-8,12H2
InChIKeyMZJUBEONGXIJSM-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.26
Rot. Bonds3

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

4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 42847668) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID42847668
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCn2cccc2C1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H18ClF3N2O/c22-14-4-5-20(28)13(9-14)12-27-8-2-7-26-6-1-3-19(26)21(27)15-10-17(24)18(25)11-16(15)23/h1,3-6,9-11,21,28H,2,7-8,12H2
InChIKeyMZJUBEONGXIJSM-UHFFFAOYSA-N
XLogP5.26
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 42847668) is 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-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-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1cc(F)c(F)cc1F.
What is the InChIKey of 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is MZJUBEONGXIJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c22-14-4-5-20(28)13(9-14)12-27-8-2-7-26-6-1-3-19(26)21(27)15-10-17(24)18(25)11-16(15)23/h1,3-6,9-11,21,28H,2,7-8,12H2.
What are the key properties of 4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
4-chloro-2-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 406.84 g/mol, XLogP of 5.26, 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-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 42847668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).