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

C22H23FN2O2 — CID 46032863

IUPAC5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccc(F)cc2)cc1O
InChIInChI=1S/C22H23FN2O2/c1-27-21-10-7-17(14-20(21)26)22-19-4-2-11-24(19)12-3-13-25(22)15-16-5-8-18(23)9-6-16/h2,4-11,14,22,26H,3,12-13,15H2,1H3
InChIKeyMTOXPWXRESDHMP-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.34
Rot. Bonds4

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

5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol (PubChem CID 46032863) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
PubChem CID46032863
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccc(F)cc2)cc1O
InChIInChI=1S/C22H23FN2O2/c1-27-21-10-7-17(14-20(21)26)22-19-4-2-11-24(19)12-3-13-25(22)15-16-5-8-18(23)9-6-16/h2,4-11,14,22,26H,3,12-13,15H2,1H3
InChIKeyMTOXPWXRESDHMP-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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
The IUPAC name of 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol (CID 46032863) is 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol is COc1ccc(C2c3cccn3CCCN2Cc2ccc(F)cc2)cc1O.
What is the InChIKey of 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
The InChIKey is MTOXPWXRESDHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-27-21-10-7-17(14-20(21)26)22-19-4-2-11-24(19)12-3-13-25(22)15-16-5-8-18(23)9-6-16/h2,4-11,14,22,26H,3,12-13,15H2,1H3.
What are the key properties of 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol?
5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-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 5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol is sourced from PubChem (CID 46032863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).