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

C23H25N3O4 — CID 93231844

IUPAC(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(CN2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C23H25N3O4/c1-29-18-13-17(14-19(15-18)30-2)16-25-12-6-11-24-10-5-9-22(24)23(25)20-7-3-4-8-21(20)26(27)28/h3-5,7-10,13-15,23H,6,11-12,16H2,1-2H3/t23-/m1/s1
InChIKeyLTKRASHWUHSFHL-HSZRJFAPSA-N
MW407.47 g/mol
LogP4.41
Rot. Bonds6

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

(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231844) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93231844
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(CN2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C23H25N3O4/c1-29-18-13-17(14-19(15-18)30-2)16-25-12-6-11-24-10-5-9-22(24)23(25)20-7-3-4-8-21(20)26(27)28/h3-5,7-10,13-15,23H,6,11-12,16H2,1-2H3/t23-/m1/s1
InChIKeyLTKRASHWUHSFHL-HSZRJFAPSA-N
XLogP4.41
TPSA69.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(3,5-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845517
(1S)-2-[(2,6-difluorophenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323172
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032826
(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323229
1-(2,5-dimethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032658
1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036928
2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847692
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231844) is (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1cc(CN2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1.
What is the InChIKey of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is LTKRASHWUHSFHL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-18-13-17(14-19(15-18)30-2)16-25-12-6-11-24-10-5-9-22(24)23(25)20-7-3-4-8-21(20)26(27)28/h3-5,7-10,13-15,23H,6,11-12,16H2,1-2H3/t23-/m1/s1.
What are the key properties of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 407.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).