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

C22H24N2O2 — CID 93232563

IUPAC5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
SMILESCOc1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2)cc1O
InChIInChI=1S/C22H24N2O2/c1-26-21-11-10-18(15-20(21)25)22-19-9-5-12-23(19)13-6-14-24(22)16-17-7-3-2-4-8-17/h2-5,7-12,15,22,25H,6,13-14,16H2,1H3/t22-/m1/s1
InChIKeyFUEMXMKUIIZUMK-JOCHJYFZSA-N
MW348.45 g/mol
LogP4.20
Rot. Bonds4

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

5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol (PubChem CID 93232563) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
PubChem CID93232563
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
SMILESCOc1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2)cc1O
InChIInChI=1S/C22H24N2O2/c1-26-21-11-10-18(15-20(21)25)22-19-9-5-12-23(19)13-6-14-24(22)16-17-7-3-2-4-8-17/h2-5,7-12,15,22,25H,6,13-14,16H2,1H3/t22-/m1/s1
InChIKeyFUEMXMKUIIZUMK-JOCHJYFZSA-N
XLogP4.20
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 46032863
5-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 46036948
2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
CID 42845720
2-methoxy-5-[[(1R)-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231386
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
5-[[1-(furan-3-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 42845594
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
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
4-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 42845585
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032623

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
The IUPAC name of 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol (CID 93232563) is 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
The canonical SMILES for 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol is COc1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2)cc1O.
What is the InChIKey of 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
The InChIKey is FUEMXMKUIIZUMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-26-21-11-10-18(15-20(21)25)22-19-9-5-12-23(19)13-6-14-24(22)16-17-7-3-2-4-8-17/h2-5,7-12,15,22,25H,6,13-14,16H2,1H3/t22-/m1/s1.
What are the key properties of 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol has a molecular weight of 348.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol is sourced from PubChem (CID 93232563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).