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

C21H20ClFN2O — CID 42845717

IUPAC3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
SMILESOc1cccc(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H20ClFN2O/c22-18-12-15(7-8-19(18)23)14-25-11-3-10-24-9-2-6-20(24)21(25)16-4-1-5-17(26)13-16/h1-2,4-9,12-13,21,26H,3,10-11,14H2
InChIKeyFKWCFMIWFSEJTH-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.98
Rot. Bonds3

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

3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol (PubChem CID 42845717) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
PubChem CID42845717
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
SMILESOc1cccc(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H20ClFN2O/c22-18-12-15(7-8-19(18)23)14-25-11-3-10-24-9-2-6-20(24)21(25)16-4-1-5-17(26)13-16/h1-2,4-9,12-13,21,26H,3,10-11,14H2
InChIKeyFKWCFMIWFSEJTH-UHFFFAOYSA-N
XLogP4.98
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol (CID 42845717) is 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol is Oc1cccc(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
The InChIKey is FKWCFMIWFSEJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c22-18-12-15(7-8-19(18)23)14-25-11-3-10-24-9-2-6-20(24)21(25)16-4-1-5-17(26)13-16/h1-2,4-9,12-13,21,26H,3,10-11,14H2.
What are the key properties of 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol has a molecular weight of 370.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol is sourced from PubChem (CID 42845717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).