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

C23H24ClFN2 — CID 46032674

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(C)c(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H24ClFN2/c1-16-6-7-17(2)19(13-16)23-22-5-3-10-26(22)11-4-12-27(23)15-18-8-9-21(25)20(24)14-18/h3,5-10,13-14,23H,4,11-12,15H2,1-2H3
InChIKeyCNRJJKQENLCYIB-UHFFFAOYSA-N
MW382.91 g/mol
LogP5.89
Rot. Bonds3

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032674) has the molecular formula C23H24ClFN2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032674
Molecular FormulaC23H24ClFN2
Molecular Weight382.91 g/mol
Exact Mass382.16
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(C)c(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H24ClFN2/c1-16-6-7-17(2)19(13-16)23-22-5-3-10-26(22)11-4-12-27(23)15-18-8-9-21(25)20(24)14-18/h3,5-10,13-14,23H,4,11-12,15H2,1-2H3
InChIKeyCNRJJKQENLCYIB-UHFFFAOYSA-N
XLogP5.89
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032677
1-(2,5-dimethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032658
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032578
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
(1R)-1-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232189
(1R)-2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232405
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036960
(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032687
(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232202
4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847650

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032674) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Cc1ccc(C)c(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is CNRJJKQENLCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2/c1-16-6-7-17(2)19(13-16)23-22-5-3-10-26(22)11-4-12-27(23)15-18-8-9-21(25)20(24)14-18/h3,5-10,13-14,23H,4,11-12,15H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 382.91 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).