methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

C21H15FN2O5S — CID 137391491

IUPACmethyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
SMILESCOC(=O)c1sc2c(c1F)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1-2
InChIInChI=1S/C21H15FN2O5S/c1-29-21(26)19-17(22)15-10-11-23(16-5-3-2-4-14(16)18(15)30-19)20(25)12-6-8-13(9-7-12)24(27)28/h2-9H,10-11H2,1H3
InChIKeyHELPNOGSVFWIDJ-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.45
Rot. Bonds3

About methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (PubChem CID 137391491) has the molecular formula C21H15FN2O5S and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
PubChem CID137391491
Molecular FormulaC21H15FN2O5S
Molecular Weight426.43 g/mol
Exact Mass426.07
IUPAC Namemethyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
SMILESCOC(=O)c1sc2c(c1F)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1-2
InChIInChI=1S/C21H15FN2O5S/c1-29-21(26)19-17(22)15-10-11-23(16-5-3-2-4-14(16)18(15)30-19)20(25)12-6-8-13(9-7-12)24(27)28/h2-9H,10-11H2,1H3
InChIKeyHELPNOGSVFWIDJ-UHFFFAOYSA-N
XLogP4.45
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.45
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

3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
CID 137389041
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
(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-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one
CID 160715469
(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
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965
[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite
CID 153352465

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The IUPAC name of methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (CID 137391491) is methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is COC(=O)c1sc2c(c1F)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1-2.
What is the InChIKey of methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The InChIKey is HELPNOGSVFWIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5S/c1-29-21(26)19-17(22)15-10-11-23(16-5-3-2-4-14(16)18(15)30-19)20(25)12-6-8-13(9-7-12)24(27)28/h2-9H,10-11H2,1H3.
What are the key properties of methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is sourced from PubChem (CID 137391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).