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

C22H22F2N2O — CID 42845492

IUPAC2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccccc1C1c2cccn2CCCN1Cc1cc(F)ccc1F
InChIInChI=1S/C22H22F2N2O/c1-27-21-8-3-2-6-18(21)22-20-7-4-11-25(20)12-5-13-26(22)15-16-14-17(23)9-10-19(16)24/h2-4,6-11,14,22H,5,12-13,15H2,1H3
InChIKeyLEAUITYUQAJDEG-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.77
Rot. Bonds4

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

2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 42845492) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID42845492
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccccc1C1c2cccn2CCCN1Cc1cc(F)ccc1F
InChIInChI=1S/C22H22F2N2O/c1-27-21-8-3-2-6-18(21)22-20-7-4-11-25(20)12-5-13-26(22)15-16-14-17(23)9-10-19(16)24/h2-4,6-11,14,22H,5,12-13,15H2,1H3
InChIKeyLEAUITYUQAJDEG-UHFFFAOYSA-N
XLogP4.77
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 42845492) is 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccccc1C1c2cccn2CCCN1Cc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is LEAUITYUQAJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O/c1-27-21-8-3-2-6-18(21)22-20-7-4-11-25(20)12-5-13-26(22)15-16-14-17(23)9-10-19(16)24/h2-4,6-11,14,22H,5,12-13,15H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 368.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42845492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).