1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H20F2N2 — CID 46032712

IUPAC1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1cccc(C2c3cccn3CCCN2Cc2ccccc2F)c1
InChIInChI=1S/C21H20F2N2/c22-18-8-3-7-16(14-18)21-20-10-4-11-24(20)12-5-13-25(21)15-17-6-1-2-9-19(17)23/h1-4,6-11,14,21H,5,12-13,15H2
InChIKeyCODFRLOSNQBFHG-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.76
Rot. Bonds3

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

1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032712) has the molecular formula C21H20F2N2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032712
Molecular FormulaC21H20F2N2
Molecular Weight338.40 g/mol
Exact Mass338.16
IUPAC Name1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1cccc(C2c3cccn3CCCN2Cc2ccccc2F)c1
InChIInChI=1S/C21H20F2N2/c22-18-8-3-7-16(14-18)21-20-10-4-11-24(20)12-5-13-25(21)15-17-6-1-2-9-19(17)23/h1-4,6-11,14,21H,5,12-13,15H2
InChIKeyCODFRLOSNQBFHG-UHFFFAOYSA-N
XLogP4.76
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032712) is 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1cccc(C2c3cccn3CCCN2Cc2ccccc2F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is CODFRLOSNQBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2/c22-18-8-3-7-16(14-18)21-20-10-4-11-24(20)12-5-13-25(21)15-17-6-1-2-9-19(17)23/h1-4,6-11,14,21H,5,12-13,15H2.
What are the key properties of 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 338.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).