2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol

C22H23FN2O2 — CID 42845586

IUPAC2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCCn3cccc3C2c2cccc(F)c2)c1O
InChIInChI=1S/C22H23FN2O2/c1-27-20-10-3-7-17(22(20)26)15-25-13-5-12-24-11-4-9-19(24)21(25)16-6-2-8-18(23)14-16/h2-4,6-11,14,21,26H,5,12-13,15H2,1H3
InChIKeyRFNYUXARAUYCMD-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.34
Rot. Bonds4

About 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol

2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol (PubChem CID 42845586) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
PubChem CID42845586
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCCn3cccc3C2c2cccc(F)c2)c1O
InChIInChI=1S/C22H23FN2O2/c1-27-20-10-3-7-17(22(20)26)15-25-13-5-12-24-11-4-9-19(24)21(25)16-6-2-8-18(23)14-16/h2-4,6-11,14,21,26H,5,12-13,15H2,1H3
InChIKeyRFNYUXARAUYCMD-UHFFFAOYSA-N
XLogP4.34
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
2-methoxy-6-[[(1R)-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231483
4-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 42845585
1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032712
2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036890
2-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032778
5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 46032863
2-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032457
1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032830
(1R)-2-[(2,3-dimethoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231463
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol (CID 42845586) is 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol is COc1cccc(CN2CCCn3cccc3C2c2cccc(F)c2)c1O.
What is the InChIKey of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
The InChIKey is RFNYUXARAUYCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-27-20-10-3-7-17(22(20)26)15-25-13-5-12-24-11-4-9-19(24)21(25)16-6-2-8-18(23)14-16/h2-4,6-11,14,21,26H,5,12-13,15H2,1H3.
What are the key properties of 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol has a molecular weight of 366.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 42845586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).