5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol

C22H22F2N2O2 — CID 42845703

IUPAC5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCCn3cccc3C2c2cc(F)ccc2F)cc1O
InChIInChI=1S/C22H22F2N2O2/c1-28-21-8-5-15(12-20(21)27)14-26-11-3-10-25-9-2-4-19(25)22(26)17-13-16(23)6-7-18(17)24/h2,4-9,12-13,22,27H,3,10-11,14H2,1H3
InChIKeyWEFCBLSNAYWFGQ-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.48
Rot. Bonds4

About 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol

5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol (PubChem CID 42845703) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
PubChem CID42845703
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCCn3cccc3C2c2cc(F)ccc2F)cc1O
InChIInChI=1S/C22H22F2N2O2/c1-28-21-8-5-15(12-20(21)27)14-26-11-3-10-25-9-2-4-19(25)22(26)17-13-16(23)6-7-18(17)24/h2,4-9,12-13,22,27H,3,10-11,14H2,1H3
InChIKeyWEFCBLSNAYWFGQ-UHFFFAOYSA-N
XLogP4.48
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol (CID 42845703) is 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol is COc1ccc(CN2CCCn3cccc3C2c2cc(F)ccc2F)cc1O.
What is the InChIKey of 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol?
The InChIKey is WEFCBLSNAYWFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-28-21-8-5-15(12-20(21)27)14-26-11-3-10-25-9-2-4-19(25)22(26)17-13-16(23)6-7-18(17)24/h2,4-9,12-13,22,27H,3,10-11,14H2,1H3.
What are the key properties of 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol?
5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol has a molecular weight of 384.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,5-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 42845703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).