imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone

C21H17N5O5 — CID 12070158

IUPACimidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)n1ccnc1)OCO3
InChIInChI=1S/C21H17N5O5/c1-13-8-15-9-18-19(31-12-30-18)10-17(15)20(14-2-4-16(5-3-14)26(28)29)23-25(13)21(27)24-7-6-22-11-24/h2-7,9-11,13H,8,12H2,1H3
InChIKeyKNVKKPVBJSCWCY-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.19
Rot. Bonds2

About imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone

imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone (PubChem CID 12070158) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone.

Molecular Properties

Compound Nameimidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone
PubChem CID12070158
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Nameimidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)n1ccnc1)OCO3
InChIInChI=1S/C21H17N5O5/c1-13-8-15-9-18-19(31-12-30-18)10-17(15)20(14-2-4-16(5-3-14)26(28)29)23-25(13)21(27)24-7-6-22-11-24/h2-7,9-11,13H,8,12H2,1H3
InChIKeyKNVKKPVBJSCWCY-UHFFFAOYSA-N
XLogP3.19
TPSA112.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone?
The IUPAC name of imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone (CID 12070158) is imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone.
What is the SMILES notation for imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone?
The canonical SMILES for imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)n1ccnc1)OCO3.
What is the InChIKey of imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone?
The InChIKey is KNVKKPVBJSCWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-13-8-15-9-18-19(31-12-30-18)10-17(15)20(14-2-4-16(5-3-14)26(28)29)23-25(13)21(27)24-7-6-22-11-24/h2-7,9-11,13H,8,12H2,1H3.
What are the key properties of imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone?
imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone has a molecular weight of 419.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]methanone is sourced from PubChem (CID 12070158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).