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

C27H24ClFN2O — CID 46032578

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(CN2CCCn3cccc3C2c2cccc(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C27H24ClFN2O/c28-24-17-20(12-13-25(24)29)19-31-16-6-15-30-14-5-11-26(30)27(31)21-7-4-10-23(18-21)32-22-8-2-1-3-9-22/h1-5,7-14,17-18,27H,6,15-16,19H2
InChIKeyUWBBJYGAWQQPKN-UHFFFAOYSA-N
MW446.95 g/mol
LogP7.07
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032578) has the molecular formula C27H24ClFN2O and a molecular weight of 446.95 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032578
Molecular FormulaC27H24ClFN2O
Molecular Weight446.95 g/mol
Exact Mass446.16
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(CN2CCCn3cccc3C2c2cccc(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C27H24ClFN2O/c28-24-17-20(12-13-25(24)29)19-31-16-6-15-30-14-5-11-26(30)27(31)21-7-4-10-23(18-21)32-22-8-2-1-3-9-22/h1-5,7-14,17-18,27H,6,15-16,19H2
InChIKeyUWBBJYGAWQQPKN-UHFFFAOYSA-N
XLogP7.07
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032578) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1ccc(CN2CCCn3cccc3C2c2cccc(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is UWBBJYGAWQQPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O/c28-24-17-20(12-13-25(24)29)19-31-16-6-15-30-14-5-11-26(30)27(31)21-7-4-10-23(18-21)32-22-8-2-1-3-9-22/h1-5,7-14,17-18,27H,6,15-16,19H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 446.95 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).