2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone

C25H16F2N2O4S2 — CID 157385047

IUPAC2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone
SMILES[2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C(=O)N1CCc2cc(C(=O)Cc3c(F)cccc3F)sc2-c2sccc21
InChIInChI=1S/C25H16F2N2O4S2/c26-18-2-1-3-19(27)17(18)13-21(30)22-12-15-8-10-28(20-9-11-34-24(20)23(15)35-22)25(31)14-4-6-16(7-5-14)29(32)33/h1-7,9,11-12H,8,10,13H2/i4D,5D,6D,7D
InChIKeyINHULKUUERWUNB-UGWFXTGHSA-N
MW514.57 g/mol
LogP6.29
Rot. Bonds5

About 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone

2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone (PubChem CID 157385047) has the molecular formula C25H16F2N2O4S2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone
PubChem CID157385047
Molecular FormulaC25H16F2N2O4S2
Molecular Weight514.57 g/mol
Exact Mass514.08
IUPAC Name2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone
SMILES[2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C(=O)N1CCc2cc(C(=O)Cc3c(F)cccc3F)sc2-c2sccc21
InChIInChI=1S/C25H16F2N2O4S2/c26-18-2-1-3-19(27)17(18)13-21(30)22-12-15-8-10-28(20-9-11-34-24(20)23(15)35-22)25(31)14-4-6-16(7-5-14)29(32)33/h1-7,9,11-12H,8,10,13H2/i4D,5D,6D,7D
InChIKeyINHULKUUERWUNB-UGWFXTGHSA-N
XLogP6.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.29
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'}

Analyze 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone with MolForge

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Related Compounds

2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946
(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone
CID 145380128
N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 158280937
12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid
CID 138489615
N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide
CID 161084205
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide
CID 138489613
2-(2,6-difluorophenyl)-1-[13-(3-methylimidazol-4-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164644
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide
CID 147310639
2-(2,6-difluorophenyl)-1-(13-imidazol-1-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164685
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone (CID 157385047) is 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone is [2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C(=O)N1CCc2cc(C(=O)Cc3c(F)cccc3F)sc2-c2sccc21.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone?
The InChIKey is INHULKUUERWUNB-UGWFXTGHSA-N. The full InChI is InChI=1S/C25H16F2N2O4S2/c26-18-2-1-3-19(27)17(18)13-21(30)22-12-15-8-10-28(20-9-11-34-24(20)23(15)35-22)25(31)14-4-6-16(7-5-14)29(32)33/h1-7,9,11-12H,8,10,13H2/i4D,5D,6D,7D.
What are the key properties of 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone?
2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone has a molecular weight of 514.57 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone is sourced from PubChem (CID 157385047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).