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

C22H23ClN2 — CID 46032408

IUPAC1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCn3cccc3C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H23ClN2/c1-17-8-10-18(11-9-17)16-25-14-4-13-24-12-3-7-21(24)22(25)19-5-2-6-20(23)15-19/h2-3,5-12,15,22H,4,13-14,16H2,1H3
InChIKeyQOPPQXGQVZBWEO-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.45
Rot. Bonds3

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

1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032408) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032408
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCn3cccc3C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H23ClN2/c1-17-8-10-18(11-9-17)16-25-14-4-13-24-12-3-7-21(24)22(25)19-5-2-6-20(23)15-19/h2-3,5-12,15,22H,4,13-14,16H2,1H3
InChIKeyQOPPQXGQVZBWEO-UHFFFAOYSA-N
XLogP5.45
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032408) is 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Cc1ccc(CN2CCCn3cccc3C2c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QOPPQXGQVZBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2/c1-17-8-10-18(11-9-17)16-25-14-4-13-24-12-3-7-21(24)22(25)19-5-2-6-20(23)15-19/h2-3,5-12,15,22H,4,13-14,16H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 350.89 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).