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

C23H25N3O3 — CID 46032520

IUPAC2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCOc1ccc(CN2CCCn3cccc3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-2-29-21-12-6-18(7-13-21)17-25-16-4-15-24-14-3-5-22(24)23(25)19-8-10-20(11-9-19)26(27)28/h3,5-14,23H,2,4,15-17H2,1H3
InChIKeyFUXIXUUIGQQZCZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.79
Rot. Bonds6

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

2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032520) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032520
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCOc1ccc(CN2CCCn3cccc3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-2-29-21-12-6-18(7-13-21)17-25-16-4-15-24-14-3-5-22(24)23(25)19-8-10-20(11-9-19)26(27)28/h3,5-14,23H,2,4,15-17H2,1H3
InChIKeyFUXIXUUIGQQZCZ-UHFFFAOYSA-N
XLogP4.79
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032520) is 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCOc1ccc(CN2CCCn3cccc3C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is FUXIXUUIGQQZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-29-21-12-6-18(7-13-21)17-25-16-4-15-24-14-3-5-22(24)23(25)19-8-10-20(11-9-19)26(27)28/h3,5-14,23H,2,4,15-17H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 391.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).