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

C21H20F2N2O — CID 42847650

IUPAC4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(CN2CCCn3cccc3C2c2cccc(F)c2F)cc1
InChIInChI=1S/C21H20F2N2O/c22-18-5-1-4-17(20(18)23)21-19-6-2-11-24(19)12-3-13-25(21)14-15-7-9-16(26)10-8-15/h1-2,4-11,21,26H,3,12-14H2
InChIKeyUYVPLXRTUDMOJH-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.47
Rot. Bonds3

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

4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 42847650) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID42847650
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(CN2CCCn3cccc3C2c2cccc(F)c2F)cc1
InChIInChI=1S/C21H20F2N2O/c22-18-5-1-4-17(20(18)23)21-19-6-2-11-24(19)12-3-13-25(21)14-15-7-9-16(26)10-8-15/h1-2,4-11,21,26H,3,12-14H2
InChIKeyUYVPLXRTUDMOJH-UHFFFAOYSA-N
XLogP4.47
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036960
2-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46036973
(1R)-1-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232189
1-(2,3-difluorophenyl)-2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847649
(1R)-2-benzyl-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232202
1-(2,4-difluorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032677
2-[(4-tert-butylphenyl)methyl]-1-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032687
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
1-(2-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032547
2-[(3,5-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845517
1-(2,6-difluorophenyl)-2-[(2,6-difluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847661
(1S)-2-[(2-ethylphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231893

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 42847650) is 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccc(CN2CCCn3cccc3C2c2cccc(F)c2F)cc1.
What is the InChIKey of 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is UYVPLXRTUDMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c22-18-5-1-4-17(20(18)23)21-19-6-2-11-24(19)12-3-13-25(21)14-15-7-9-16(26)10-8-15/h1-2,4-11,21,26H,3,12-14H2.
What are the key properties of 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 354.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 42847650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).