2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

C27H19FN2O4S — CID 159730946

IUPAC2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(Cc1ccccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H19FN2O4S/c28-22-7-3-1-5-18(22)15-24(31)25-16-19-13-14-29(23-8-4-2-6-21(23)26(19)35-25)27(32)17-9-11-20(12-10-17)30(33)34/h1-12,16H,13-15H2
InChIKeyLILULSYGSXSMLC-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.09
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (PubChem CID 159730946) has the molecular formula C27H19FN2O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
PubChem CID159730946
Molecular FormulaC27H19FN2O4S
Molecular Weight486.52 g/mol
Exact Mass486.10
IUPAC Name2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(Cc1ccccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H19FN2O4S/c28-22-7-3-1-5-18(22)15-24(31)25-16-19-13-14-29(23-8-4-2-6-21(23)26(19)35-25)27(32)17-9-11-20(12-10-17)30(33)34/h1-12,16H,13-15H2
InChIKeyLILULSYGSXSMLC-UHFFFAOYSA-N
XLogP6.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
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
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 137391491
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
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
(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-(2,6-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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (CID 159730946) is 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is O=C(Cc1ccccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The InChIKey is LILULSYGSXSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S/c28-22-7-3-1-5-18(22)15-24(31)25-16-19-13-14-29(23-8-4-2-6-21(23)26(19)35-25)27(32)17-9-11-20(12-10-17)30(33)34/h1-12,16H,13-15H2.
What are the key properties of 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone has a molecular weight of 486.52 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is sourced from PubChem (CID 159730946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).