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

C21H21N3O5 — CID 68938786

IUPAC1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc3c(cc2C[C@H]1C)OCO3
InChIInChI=1S/C21H21N3O5/c1-4-20(25)23-13(3)8-15-9-18-19(29-11-28-18)10-16(15)21(22-23)14-5-6-17(24(26)27)12(2)7-14/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m1/s1
InChIKeyHBVPHBZWWMZVAU-CYBMUJFWSA-N
MW395.42 g/mol
LogP3.57
Rot. Bonds3

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

1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one (PubChem CID 68938786) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
PubChem CID68938786
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc3c(cc2C[C@H]1C)OCO3
InChIInChI=1S/C21H21N3O5/c1-4-20(25)23-13(3)8-15-9-18-19(29-11-28-18)10-16(15)21(22-23)14-5-6-17(24(26)27)12(2)7-14/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m1/s1
InChIKeyHBVPHBZWWMZVAU-CYBMUJFWSA-N
XLogP3.57
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one (CID 68938786) is 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one is CCC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc3c(cc2C[C@H]1C)OCO3.
What is the InChIKey of 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
The InChIKey is HBVPHBZWWMZVAU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-20(25)23-13(3)8-15-9-18-19(29-11-28-18)10-16(15)21(22-23)14-5-6-17(24(26)27)12(2)7-14/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one has a molecular weight of 395.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one is sourced from PubChem (CID 68938786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).