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

C22H22F2N2 — CID 46036714

IUPAC2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(C2c3cccn3CCCN2Cc2c(F)cccc2F)cc1
InChIInChI=1S/C22H22F2N2/c1-16-8-10-17(11-9-16)22-21-7-3-12-25(21)13-4-14-26(22)15-18-19(23)5-2-6-20(18)24/h2-3,5-12,22H,4,13-15H2,1H3
InChIKeyQJRNAKYZQQVJBG-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.07
Rot. Bonds3

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

2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036714) has the molecular formula C22H22F2N2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036714
Molecular FormulaC22H22F2N2
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(C2c3cccn3CCCN2Cc2c(F)cccc2F)cc1
InChIInChI=1S/C22H22F2N2/c1-16-8-10-17(11-9-16)22-21-7-3-12-25(21)13-4-14-26(22)15-18-19(23)5-2-6-20(18)24/h2-3,5-12,22H,4,13-15H2,1H3
InChIKeyQJRNAKYZQQVJBG-UHFFFAOYSA-N
XLogP5.07
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.07
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
2-[(2,6-difluorophenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036774
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
1-(2,3-difluorophenyl)-2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847649
2-[[(1R)-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
CID 93231733
1-(2,4-difluorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032677
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
(1S)-2-[(2,6-difluorophenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323172
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989
3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
CID 42847599

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036714) is 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Cc1ccc(C2c3cccn3CCCN2Cc2c(F)cccc2F)cc1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QJRNAKYZQQVJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2/c1-16-8-10-17(11-9-16)22-21-7-3-12-25(21)13-4-14-26(22)15-18-19(23)5-2-6-20(18)24/h2-3,5-12,22H,4,13-15H2,1H3.
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 352.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).