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

C19H14F3N3O5 — CID 54361534

IUPAC2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F)OCO3
InChIInChI=1S/C19H14F3N3O5/c1-10-6-12-7-15-16(30-9-29-15)8-14(12)17(23-24(10)18(26)19(20,21)22)11-2-4-13(5-3-11)25(27)28/h2-5,7-8,10H,6,9H2,1H3
InChIKeyUMVWHGXASOQOJS-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.41
Rot. Bonds2

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

2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone (PubChem CID 54361534) 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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
PubChem CID54361534
Molecular FormulaC19H14F3N3O5
Molecular Weight421.33 g/mol
Exact Mass421.09
IUPAC Name2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F)OCO3
InChIInChI=1S/C19H14F3N3O5/c1-10-6-12-7-15-16(30-9-29-15)8-14(12)17(23-24(10)18(26)19(20,21)22)11-2-4-13(5-3-11)25(27)28/h2-5,7-8,10H,6,9H2,1H3
InChIKeyUMVWHGXASOQOJS-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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'}

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Related Compounds

Talampanel
CID 164509
Gyki-53405
CID 126756
Acetamide, N-acetyl-N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072682
Propanamide, N-(4-(8,9-dihydro-8-methyl-7-(1-oxopropyl)-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072683
7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 8,9-dihydro-7-acetyl-5-(4-(formylamino)phenyl)-8-methyl-
CID 3072684
Propanamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072685
Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2,2,2-trifluoro-
CID 3072687
Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072691
Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride
CID 3075241
1-[5-(4-Aminophenyl)-9-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 10315006
1-Acetyl-5-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-4,5-dihydro(1H)pyrazole
CID 53319645
[3-[2-Acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]azinic acid
CID 53320944

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone (CID 54361534) is 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F)OCO3.
What is the InChIKey of 2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The InChIKey is UMVWHGXASOQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5/c1-10-6-12-7-15-16(30-9-29-15)8-14(12)17(23-24(10)18(26)19(20,21)22)11-2-4-13(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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone has a molecular weight of 421.33 g/mol, XLogP of 3.41, 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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 54361534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).