2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

C22H20Cl2N2O2 — CID 45488285

IUPAC2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCn2cccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O2/c23-17-6-4-16(5-7-17)22-20-3-1-12-25(20)13-2-14-26(22)21(27)15-28-19-10-8-18(24)9-11-19/h1,3-12,22H,2,13-15H2
InChIKeyYWPBEWHYQIFILT-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.20
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (PubChem CID 45488285) has the molecular formula C22H20Cl2N2O2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
PubChem CID45488285
Molecular FormulaC22H20Cl2N2O2
Molecular Weight415.32 g/mol
Exact Mass414.09
IUPAC Name2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCn2cccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O2/c23-17-6-4-16(5-7-17)22-20-3-1-12-25(20)13-2-14-26(22)21(27)15-28-19-10-8-18(24)9-11-19/h1,3-12,22H,2,13-15H2
InChIKeyYWPBEWHYQIFILT-UHFFFAOYSA-N
XLogP5.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (CID 45488285) is 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCCn2cccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The InChIKey is YWPBEWHYQIFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2/c23-17-6-4-16(5-7-17)22-20-3-1-12-25(20)13-2-14-26(22)21(27)15-28-19-10-8-18(24)9-11-19/h1,3-12,22H,2,13-15H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone has a molecular weight of 415.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is sourced from PubChem (CID 45488285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).