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

C24H26F2N2O3 — CID 46032830

IUPAC1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cccc3C2c2cc(F)ccc2F)c(OC)c1OC
InChIInChI=1S/C24H26F2N2O3/c1-29-21-10-7-16(23(30-2)24(21)31-3)15-28-13-5-12-27-11-4-6-20(27)22(28)18-14-17(25)8-9-19(18)26/h4,6-11,14,22H,5,12-13,15H2,1-3H3
InChIKeyHUJPGWBCIKZOCQ-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.79
Rot. Bonds6

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

1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032830) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032830
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cccc3C2c2cc(F)ccc2F)c(OC)c1OC
InChIInChI=1S/C24H26F2N2O3/c1-29-21-10-7-16(23(30-2)24(21)31-3)15-28-13-5-12-27-11-4-6-20(27)22(28)18-14-17(25)8-9-19(18)26/h4,6-11,14,22H,5,12-13,15H2,1-3H3
InChIKeyHUJPGWBCIKZOCQ-UHFFFAOYSA-N
XLogP4.79
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-difluorophenyl)-2-[(2,4-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845694
(1S)-1-(3,4-dimethylphenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323816
(1R)-1-(2,5-difluorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232494
(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232464
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231885
2-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032457
2-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032778
1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847660
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 42845586
2-methoxy-5-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847667
(1R)-2-[(2,3-dimethoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231463
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032830) is 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(CN2CCCn3cccc3C2c2cc(F)ccc2F)c(OC)c1OC.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is HUJPGWBCIKZOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-29-21-10-7-16(23(30-2)24(21)31-3)15-28-13-5-12-27-11-4-6-20(27)22(28)18-14-17(25)8-9-19(18)26/h4,6-11,14,22H,5,12-13,15H2,1-3H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 428.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).