(8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

C19H19N3O4 — CID 91018455

IUPAC(8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCc1cc(C2N=N[C@H](C)Cc3cc4c(cc32)OCO4)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4/c1-10-4-14(5-11(2)19(10)22(23)24)18-15-8-17-16(25-9-26-17)7-13(15)6-12(3)20-21-18/h4-5,7-8,12,18H,6,9H2,1-3H3/t12-,18?/m1/s1
InChIKeyDDNFPSFOANWZRZ-GKOGFXNCSA-N
MW353.38 g/mol
LogP4.43
Rot. Bonds2

About (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

(8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (PubChem CID 91018455) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.

Molecular Properties

Compound Name(8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
PubChem CID91018455
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCc1cc(C2N=N[C@H](C)Cc3cc4c(cc32)OCO4)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4/c1-10-4-14(5-11(2)19(10)22(23)24)18-15-8-17-16(25-9-26-17)7-13(15)6-12(3)20-21-18/h4-5,7-8,12,18H,6,9H2,1-3H3/t12-,18?/m1/s1
InChIKeyDDNFPSFOANWZRZ-GKOGFXNCSA-N
XLogP4.43
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.43
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'}

Analyze (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The IUPAC name of (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (CID 91018455) is (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.
What is the SMILES notation for (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The canonical SMILES for (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is Cc1cc(C2N=N[C@H](C)Cc3cc4c(cc32)OCO4)cc(C)c1[N+](=O)[O-].
What is the InChIKey of (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The InChIKey is DDNFPSFOANWZRZ-GKOGFXNCSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-10-4-14(5-11(2)19(10)22(23)24)18-15-8-17-16(25-9-26-17)7-13(15)6-12(3)20-21-18/h4-5,7-8,12,18H,6,9H2,1-3H3/t12-,18?/m1/s1.
What are the key properties of (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
(8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine has a molecular weight of 353.38 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-5-(3,5-dimethyl-4-nitrophenyl)-8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is sourced from PubChem (CID 91018455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).