(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H20F2N2 — CID 93232202

IUPAC(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2)c(F)c1
InChIInChI=1S/C21H20F2N2/c22-17-9-10-18(19(23)14-17)21-20-8-4-11-24(20)12-5-13-25(21)15-16-6-2-1-3-7-16/h1-4,6-11,14,21H,5,12-13,15H2/t21-/m1/s1
InChIKeyUFMKQNHBQFXFRK-OAQYLSRUSA-N
MW338.40 g/mol
LogP4.76
Rot. Bonds3

About (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93232202) has the molecular formula C21H20F2N2 and a molecular weight of 338.40 g/mol. Its IUPAC name is (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93232202
Molecular FormulaC21H20F2N2
Molecular Weight338.40 g/mol
Exact Mass338.16
IUPAC Name(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2)c(F)c1
InChIInChI=1S/C21H20F2N2/c22-17-9-10-18(19(23)14-17)21-20-8-4-11-24(20)12-5-13-25(21)15-16-6-2-1-3-7-16/h1-4,6-11,14,21H,5,12-13,15H2/t21-/m1/s1
InChIKeyUFMKQNHBQFXFRK-OAQYLSRUSA-N
XLogP4.76
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232189
1-(2,4-difluorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032677
2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032687
1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036960
1-(2-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032547
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847650
(1R)-1-(2,5-difluorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232494
2-[(3,5-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845517
N-benzyl-2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 42798183
1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847660

Frequently Asked Questions

What is the IUPAC name of (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93232202) is (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2)c(F)c1.
What is the InChIKey of (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is UFMKQNHBQFXFRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20F2N2/c22-17-9-10-18(19(23)14-17)21-20-8-4-11-24(20)12-5-13-25(21)15-16-6-2-1-3-7-16/h1-4,6-11,14,21H,5,12-13,15H2/t21-/m1/s1.
What are the key properties of (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 338.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).