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

C23H25N3O2 — CID 46032629

IUPAC1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H25N3O2/c1-2-18-9-11-20(12-10-18)23-22-8-4-13-24(22)14-5-15-25(23)17-19-6-3-7-21(16-19)26(27)28/h3-4,6-13,16,23H,2,5,14-15,17H2,1H3
InChIKeyNMCDZOWGTWPPNV-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.95
Rot. Bonds5

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

1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032629) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032629
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H25N3O2/c1-2-18-9-11-20(12-10-18)23-22-8-4-13-24(22)14-5-15-25(23)17-19-6-3-7-21(16-19)26(27)28/h3-4,6-13,16,23H,2,5,14-15,17H2,1H3
InChIKeyNMCDZOWGTWPPNV-UHFFFAOYSA-N
XLogP4.95
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231816
2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032612
1-(3-fluorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032703
2-benzyl-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032317
2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
CID 42845720
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
1-(2,5-dimethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032658
(1S)-2-[(3-nitrophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231914
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032520
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
(1R)-1-(4-ethylphenyl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323403

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032629) is 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is NMCDZOWGTWPPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-2-18-9-11-20(12-10-18)23-22-8-4-13-24(22)14-5-15-25(23)17-19-6-3-7-21(16-19)26(27)28/h3-4,6-13,16,23H,2,5,14-15,17H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 375.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).