3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C26H23N5O6 — CID 69219792

IUPAC3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cncn1C)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIInChI=1S/C26H23N5O6/c1-30-14-27-12-17(30)13-37-25-11-20-21(10-24(25)36-3)29-26(32)18-6-4-15(8-19(18)28-20)16-5-7-22(31(33)34)23(9-16)35-2/h4-12,14,28H,13H2,1-3H3,(H,29,32)
InChIKeyMVIMYNNYAYSTAH-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.90
Rot. Bonds7

About 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219792) has the molecular formula C26H23N5O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219792
Molecular FormulaC26H23N5O6
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cncn1C)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIInChI=1S/C26H23N5O6/c1-30-14-27-12-17(30)13-37-25-11-20-21(10-24(25)36-3)29-26(32)18-6-4-15(8-19(18)28-20)16-5-7-22(31(33)34)23(9-16)35-2/h4-12,14,28H,13H2,1-3H3,(H,29,32)
InChIKeyMVIMYNNYAYSTAH-UHFFFAOYSA-N
XLogP4.90
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219792) is 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cncn1C)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2.
What is the InChIKey of 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is MVIMYNNYAYSTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6/c1-30-14-27-12-17(30)13-37-25-11-20-21(10-24(25)36-3)29-26(32)18-6-4-15(8-19(18)28-20)16-5-7-22(31(33)34)23(9-16)35-2/h4-12,14,28H,13H2,1-3H3,(H,29,32).
What are the key properties of 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 501.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).