1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H18F4N2 — CID 42847660

IUPAC1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(F)c(CN2CCCn3cccc3C2c2c(F)cccc2F)c1
InChIInChI=1S/C21H18F4N2/c22-15-7-8-16(23)14(12-15)13-27-11-3-10-26-9-2-6-19(26)21(27)20-17(24)4-1-5-18(20)25/h1-2,4-9,12,21H,3,10-11,13H2
InChIKeyQNVOWTSQWYYCLL-UHFFFAOYSA-N
MW374.38 g/mol
LogP5.04
Rot. Bonds3

About 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 42847660) has the molecular formula C21H18F4N2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID42847660
Molecular FormulaC21H18F4N2
Molecular Weight374.38 g/mol
Exact Mass374.14
IUPAC Name1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(F)c(CN2CCCn3cccc3C2c2c(F)cccc2F)c1
InChIInChI=1S/C21H18F4N2/c22-15-7-8-16(23)14(12-15)13-27-11-3-10-26-9-2-6-19(26)21(27)20-17(24)4-1-5-18(20)25/h1-2,4-9,12,21H,3,10-11,13H2
InChIKeyQNVOWTSQWYYCLL-UHFFFAOYSA-N
XLogP5.04
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-2-[(2,6-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847661
1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032712
(1R)-1-(2,5-difluorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232494
(1R)-1-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232189
(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232202
1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032830
1-(2,5-difluorophenyl)-2-[(2,4-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845694
1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036960
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
2-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46036973
1-(2,4-difluorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032677
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 42845586

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 42847660) is 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1ccc(F)c(CN2CCCn3cccc3C2c2c(F)cccc2F)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QNVOWTSQWYYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2/c22-15-7-8-16(23)14(12-15)13-27-11-3-10-26-9-2-6-19(26)21(27)20-17(24)4-1-5-18(20)25/h1-2,4-9,12,21H,3,10-11,13H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 374.38 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42847660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).