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

C21H19ClF2N2O — CID 42845712

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

4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 42845712) has the molecular formula C21H19ClF2N2O and a molecular weight of 388.85 g/mol. Its IUPAC name is 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
• PubChem CID: 42845712
• Molecular Formula: C21H19ClF2N2O
• Molecular Weight: 388.85 g/mol
• Exact Mass: 388.12
• IUPAC Name: 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
• SMILES: Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C21H19ClF2N2O/c22-16-5-7-20(27)15(11-16)13-26-10-2-9-25-8-1-3-19(25)21(26)14-4-6-17(23)18(24)12-14/h1,3-8,11-12,21,27H,2,9-10,13H2
• InChIKey: VXGRXFMCCKAMIT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

The IUPAC name of 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 42845712) is 4-chloro-2-[[1-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

The canonical SMILES for 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1ccc(F)c(F)c1.

What is the InChIKey of 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

The InChIKey is VXGRXFMCCKAMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O/c22-16-5-7-20(27)15(11-16)13-26-10-2-9-25-8-1-3-19(25)21(26)14-4-6-17(23)18(24)12-14/h1,3-8,11-12,21,27H,2,9-10,13H2.

What are the key properties of 4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?

4-chloro-2-[[1-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 388.85 g/mol, XLogP of 5.12, 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-(3,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 42845712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).