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

C19H19N3O3 — CID 21154870

IUPAC1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OOC3
InChIInChI=1S/C19H19N3O3/c1-11-7-14-9-18-15(10-24-25-18)8-17(14)19(21-22(11)12(2)23)13-3-5-16(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
InChIKeyPEDJNINOVKCHQT-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.64
Rot. Bonds1

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

1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone (PubChem CID 21154870) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
PubChem CID21154870
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OOC3
InChIInChI=1S/C19H19N3O3/c1-11-7-14-9-18-15(10-24-25-18)8-17(14)19(21-22(11)12(2)23)13-3-5-16(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
InChIKeyPEDJNINOVKCHQT-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The IUPAC name of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone (CID 21154870) is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The canonical SMILES for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone is CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OOC3.
What is the InChIKey of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The InChIKey is PEDJNINOVKCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11-7-14-9-18-15(10-24-25-18)8-17(14)19(21-22(11)12(2)23)13-3-5-16(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3.
What are the key properties of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone has a molecular weight of 337.38 g/mol, XLogP of 2.64, 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)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 21154870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).