1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H19F3N2 — CID 46036960

IUPAC1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(CN2CCCn3cccc3C2c2cccc(F)c2F)cc1
InChIInChI=1S/C21H19F3N2/c22-16-9-7-15(8-10-16)14-26-13-3-12-25-11-2-6-19(25)21(26)17-4-1-5-18(23)20(17)24/h1-2,4-11,21H,3,12-14H2
InChIKeyPZESSLLNMZNQPK-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.90
Rot. Bonds3

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

1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036960) has the molecular formula C21H19F3N2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036960
Molecular FormulaC21H19F3N2
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(CN2CCCn3cccc3C2c2cccc(F)c2F)cc1
InChIInChI=1S/C21H19F3N2/c22-16-9-7-15(8-10-16)14-26-13-3-12-25-11-2-6-19(25)21(26)17-4-1-5-18(23)20(17)24/h1-2,4-11,21H,3,12-14H2
InChIKeyPZESSLLNMZNQPK-UHFFFAOYSA-N
XLogP4.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847650
(1R)-1-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232189
1-(2,3-difluorophenyl)-2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847649
2-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46036973
(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232202
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-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232039
(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231700
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
1-(2-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032547

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036960) is 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1ccc(CN2CCCn3cccc3C2c2cccc(F)c2F)cc1.
What is the InChIKey of 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PZESSLLNMZNQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2/c22-16-9-7-15(8-10-16)14-26-13-3-12-25-11-2-6-19(25)21(26)17-4-1-5-18(23)20(17)24/h1-2,4-11,21H,3,12-14H2.
What are the key properties of 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 356.39 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).