[4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium

C20H18N3O4+ — CID 142038470

IUPAC[4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium
SMILESCC1=Cc2cc3c(cc2C(c2ccc([N+](C)=O)c(C)c2)=NN1C=O)OCO3
InChIInChI=1S/C20H18N3O4/c1-12-6-14(4-5-17(12)22(3)25)20-16-9-19-18(26-11-27-19)8-15(16)7-13(2)23(10-24)21-20/h4-10H,11H2,1-3H3/q+1
InChIKeyLNBNGAFQAGZTHS-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.35
Rot. Bonds3

About [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium

[4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium (PubChem CID 142038470) has the molecular formula C20H18N3O4+ and a molecular weight of 364.38 g/mol. Its IUPAC name is [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium
PubChem CID142038470
Molecular FormulaC20H18N3O4+
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name[4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium
SMILESCC1=Cc2cc3c(cc2C(c2ccc([N+](C)=O)c(C)c2)=NN1C=O)OCO3
InChIInChI=1S/C20H18N3O4/c1-12-6-14(4-5-17(12)22(3)25)20-16-9-19-18(26-11-27-19)8-15(16)7-13(2)23(10-24)21-20/h4-10H,11H2,1-3H3/q+1
InChIKeyLNBNGAFQAGZTHS-UHFFFAOYSA-N
XLogP3.35
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium?
The IUPAC name of [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium (CID 142038470) is [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium.
What is the SMILES notation for [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium?
The canonical SMILES for [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium is CC1=Cc2cc3c(cc2C(c2ccc([N+](C)=O)c(C)c2)=NN1C=O)OCO3.
What is the InChIKey of [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium?
The InChIKey is LNBNGAFQAGZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N3O4/c1-12-6-14(4-5-17(12)22(3)25)20-16-9-19-18(26-11-27-19)8-15(16)7-13(2)23(10-24)21-20/h4-10H,11H2,1-3H3/q+1.
What are the key properties of [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium?
[4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium has a molecular weight of 364.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-formyl-8-methyl-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-2-methylphenyl]-methyl-oxoazanium is sourced from PubChem (CID 142038470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).