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

C25H28F2N2 — CID 46032687

IUPAC2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)(C)c1ccc(CN2CCCn3cccc3C2c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H28F2N2/c1-25(2,3)19-9-7-18(8-10-19)17-29-15-5-14-28-13-4-6-23(28)24(29)21-12-11-20(26)16-22(21)27/h4,6-13,16,24H,5,14-15,17H2,1-3H3
InChIKeyUUQOQSGEDOCMSO-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.06
Rot. Bonds3

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

2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032687) has the molecular formula C25H28F2N2 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032687
Molecular FormulaC25H28F2N2
Molecular Weight394.51 g/mol
Exact Mass394.22
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)(C)c1ccc(CN2CCCn3cccc3C2c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H28F2N2/c1-25(2,3)19-9-7-18(8-10-19)17-29-15-5-14-28-13-4-6-23(28)24(29)21-12-11-20(26)16-22(21)27/h4,6-13,16,24H,5,14-15,17H2,1-3H3
InChIKeyUUQOQSGEDOCMSO-UHFFFAOYSA-N
XLogP6.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.06
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
(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232202
1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036960
4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847650
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032674
(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
(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
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 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032687) is 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)(C)c1ccc(CN2CCCn3cccc3C2c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is UUQOQSGEDOCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2/c1-25(2,3)19-9-7-18(8-10-19)17-29-15-5-14-28-13-4-6-23(28)24(29)21-12-11-20(26)16-22(21)27/h4,6-13,16,24H,5,14-15,17H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 394.51 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).