1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H23ClN2O2 — CID 46032380

IUPAC1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(C2c3cccn3CCCN2Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H23ClN2O2/c24-19-7-5-18(6-8-19)23-20-3-1-10-25(20)11-2-12-26(23)16-17-4-9-21-22(15-17)28-14-13-27-21/h1,3-10,15,23H,2,11-14,16H2
InChIKeyWIJYWKUMYXNWMJ-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.91
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032380) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032380
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(C2c3cccn3CCCN2Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H23ClN2O2/c24-19-7-5-18(6-8-19)23-20-3-1-10-25(20)11-2-12-26(23)16-17-4-9-21-22(15-17)28-14-13-27-21/h1,3-10,15,23H,2,11-14,16H2
InChIKeyWIJYWKUMYXNWMJ-UHFFFAOYSA-N
XLogP4.91
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845455
(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231445
1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032387
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232039
(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231700
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032674
(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322994
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032380) is 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Clc1ccc(C2c3cccn3CCCN2Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is WIJYWKUMYXNWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c24-19-7-5-18(6-8-19)23-20-3-1-10-25(20)11-2-12-26(23)16-17-4-9-21-22(15-17)28-14-13-27-21/h1,3-10,15,23H,2,11-14,16H2.
What are the key properties of 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 394.90 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).