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

C20H21N3O3 — CID 19040676

IUPAC1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
InChIInChI=1S/C20H21N3O3/c1-3-19(24)23-12(2)8-14-9-17-18(26-11-25-17)10-16(14)20(22-23)13-4-6-15(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3
InChIKeyRJOTWZQVHIRPMM-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.93
Rot. Bonds2

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

1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one (PubChem CID 19040676) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
PubChem CID19040676
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
InChIInChI=1S/C20H21N3O3/c1-3-19(24)23-12(2)8-14-9-17-18(26-11-25-17)10-16(14)20(22-23)13-4-6-15(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3
InChIKeyRJOTWZQVHIRPMM-UHFFFAOYSA-N
XLogP2.93
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
The IUPAC name of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one (CID 19040676) is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3.
What is the InChIKey of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
The InChIKey is RJOTWZQVHIRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-19(24)23-12(2)8-14-9-17-18(26-11-25-17)10-16(14)20(22-23)13-4-6-15(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3.
What are the key properties of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one?
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one has a molecular weight of 351.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one is sourced from PubChem (CID 19040676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).