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

C19H14F3N3O5 — CID 19040689

IUPAC2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F)COO3
InChIInChI=1S/C19H14F3N3O5/c1-10-6-12-8-16-13(9-29-30-16)7-15(12)17(23-24(10)18(26)19(20,21)22)11-2-4-14(5-3-11)25(27)28/h2-5,7-8,10H,6,9H2,1H3
InChIKeyVDWJRPIDBSIPHH-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.51
Rot. Bonds2

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

2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone (PubChem CID 19040689) has the molecular formula C19H14F3N3O5 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
PubChem CID19040689
Molecular FormulaC19H14F3N3O5
Molecular Weight421.33 g/mol
Exact Mass421.09
IUPAC Name2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F)COO3
InChIInChI=1S/C19H14F3N3O5/c1-10-6-12-8-16-13(9-29-30-16)7-15(12)17(23-24(10)18(26)19(20,21)22)11-2-4-14(5-3-11)25(27)28/h2-5,7-8,10H,6,9H2,1H3
InChIKeyVDWJRPIDBSIPHH-UHFFFAOYSA-N
XLogP3.51
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone (CID 19040689) is 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F)COO3.
What is the InChIKey of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The InChIKey is VDWJRPIDBSIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5/c1-10-6-12-8-16-13(9-29-30-16)7-15(12)17(23-24(10)18(26)19(20,21)22)11-2-4-14(5-3-11)25(27)28/h2-5,7-8,10H,6,9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone has a molecular weight of 421.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 19040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).