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

C19H19N3O3 — CID 10315006

IUPAC1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC(=O)N1CC(C)c2cc3c(cc2C(c2ccc(N)cc2)=N1)OCO3
InChIInChI=1S/C19H19N3O3/c1-11-9-22(12(2)23)21-19(13-3-5-14(20)6-4-13)16-8-18-17(7-15(11)16)24-10-25-18/h3-8,11H,9-10,20H2,1-2H3
InChIKeyKAEVAOIZHRCYFM-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.72
Rot. Bonds1

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

1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone (PubChem CID 10315006) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
PubChem CID10315006
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC(=O)N1CC(C)c2cc3c(cc2C(c2ccc(N)cc2)=N1)OCO3
InChIInChI=1S/C19H19N3O3/c1-11-9-22(12(2)23)21-19(13-3-5-14(20)6-4-13)16-8-18-17(7-15(11)16)24-10-25-18/h3-8,11H,9-10,20H2,1-2H3
InChIKeyKAEVAOIZHRCYFM-UHFFFAOYSA-N
XLogP2.72
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.72
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)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The IUPAC name of 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone (CID 10315006) is 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The canonical SMILES for 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone is CC(=O)N1CC(C)c2cc3c(cc2C(c2ccc(N)cc2)=N1)OCO3.
What is the InChIKey of 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The InChIKey is KAEVAOIZHRCYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11-9-22(12(2)23)21-19(13-3-5-14(20)6-4-13)16-8-18-17(7-15(11)16)24-10-25-18/h3-8,11H,9-10,20H2,1-2H3.
What are the key properties of 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone has a molecular weight of 337.38 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 10315006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).