2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate

C27H27FN2O8S — CID 19795907

IUPAC2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCOS(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc21
InChIInChI=1S/C27H27FN2O8S/c1-18-5-9-21(10-6-18)39(34,35)38-15-14-37-25-4-3-13-29(24-12-7-19(28)16-23(24)25)27(31)22-11-8-20(30(32)33)17-26(22)36-2/h5-12,16-17,25H,3-4,13-15H2,1-2H3
InChIKeyALNYGRZMNBFQDB-UHFFFAOYSA-N
MW558.58 g/mol
LogP4.95
Rot. Bonds9

About 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate

2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 19795907) has the molecular formula C27H27FN2O8S and a molecular weight of 558.58 g/mol. Its IUPAC name is 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate
PubChem CID19795907
Molecular FormulaC27H27FN2O8S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCOS(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc21
InChIInChI=1S/C27H27FN2O8S/c1-18-5-9-21(10-6-18)39(34,35)38-15-14-37-25-4-3-13-29(24-12-7-19(28)16-23(24)25)27(31)22-11-8-20(30(32)33)17-26(22)36-2/h5-12,16-17,25H,3-4,13-15H2,1-2H3
InChIKeyALNYGRZMNBFQDB-UHFFFAOYSA-N
XLogP4.95
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 18917459
[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 18917426
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone
CID 99841528
[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
CID 11688982
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
CID 18917221
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337

Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate (CID 19795907) is 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate is COc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCOS(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc21.
What is the InChIKey of 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is ALNYGRZMNBFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O8S/c1-18-5-9-21(10-6-18)39(34,35)38-15-14-37-25-4-3-13-29(24-12-7-19(28)16-23(24)25)27(31)22-11-8-20(30(32)33)17-26(22)36-2/h5-12,16-17,25H,3-4,13-15H2,1-2H3.
What are the key properties of 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 558.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19795907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).