N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

C19H16N4O5 — CID 57176393

IUPACN,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
SMILESCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2C=C1C)OCO3
InChIInChI=1S/C19H16N4O5/c1-11-7-13-8-16-17(28-10-27-16)9-15(13)18(21-22(11)19(24)20-2)12-3-5-14(6-4-12)23(25)26/h3-9H,10H2,1-2H3,(H,20,24)
InChIKeyPHFLHBDLLSVKKN-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.09
Rot. Bonds2

About N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide (PubChem CID 57176393) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
PubChem CID57176393
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC NameN,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
SMILESCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2C=C1C)OCO3
InChIInChI=1S/C19H16N4O5/c1-11-7-13-8-16-17(28-10-27-16)9-15(13)18(21-22(11)19(24)20-2)12-3-5-14(6-4-12)23(25)26/h3-9H,10H2,1-2H3,(H,20,24)
InChIKeyPHFLHBDLLSVKKN-UHFFFAOYSA-N
XLogP3.09
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
The IUPAC name of N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide (CID 57176393) is N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide.
What is the SMILES notation for N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
The canonical SMILES for N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide is CNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2C=C1C)OCO3.
What is the InChIKey of N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
The InChIKey is PHFLHBDLLSVKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-11-7-13-8-16-17(28-10-27-16)9-15(13)18(21-22(11)19(24)20-2)12-3-5-14(6-4-12)23(25)26/h3-9H,10H2,1-2H3,(H,20,24).
What are the key properties of N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide has a molecular weight of 380.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide is sourced from PubChem (CID 57176393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).