(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

C18H17N3O4 — CID 68935231

IUPAC(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCc1cc(C2=NN[C@@H](C)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-10-5-12(3-4-15(10)21(22)23)18-14-8-17-16(24-9-25-17)7-13(14)6-11(2)19-20-18/h3-5,7-8,11,19H,6,9H2,1-2H3/t11-/m0/s1
InChIKeySXFGVEYSGPJCQX-NSHDSACASA-N
MW339.35 g/mol
LogP2.92
Rot. Bonds2

About (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (PubChem CID 68935231) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.

Molecular Properties

Compound Name(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
PubChem CID68935231
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCc1cc(C2=NN[C@@H](C)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-10-5-12(3-4-15(10)21(22)23)18-14-8-17-16(24-9-25-17)7-13(14)6-11(2)19-20-18/h3-5,7-8,11,19H,6,9H2,1-2H3/t11-/m0/s1
InChIKeySXFGVEYSGPJCQX-NSHDSACASA-N
XLogP2.92
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.92
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 (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The IUPAC name of (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (CID 68935231) is (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.
What is the SMILES notation for (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The canonical SMILES for (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is Cc1cc(C2=NN[C@@H](C)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-].
What is the InChIKey of (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The InChIKey is SXFGVEYSGPJCQX-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10-5-12(3-4-15(10)21(22)23)18-14-8-17-16(24-9-25-17)7-13(14)6-11(2)19-20-18/h3-5,7-8,11,19H,6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine has a molecular weight of 339.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is sourced from PubChem (CID 68935231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).