5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide

C26H24Cl2FN3O4 — CID 71579882

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide
SMILESCCN1C(=O)CCCc2cc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21
InChIInChI=1S/C26H24Cl2FN3O4/c1-3-32-21-10-7-16(11-15(21)5-4-6-22(32)33)31-26(35)18-12-17(13-30-25(18)34)36-14(2)23-19(27)8-9-20(29)24(23)28/h7-14H,3-6H2,1-2H3,(H,30,34)(H,31,35)/t14-/m1/s1
InChIKeyMYLLHHGGPIYQCK-CQSZACIVSA-N
MW532.40 g/mol
LogP5.90
Rot. Bonds6

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579882) has the molecular formula C26H24Cl2FN3O4 and a molecular weight of 532.40 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579882
Molecular FormulaC26H24Cl2FN3O4
Molecular Weight532.40 g/mol
Exact Mass531.11
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide
SMILESCCN1C(=O)CCCc2cc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21
InChIInChI=1S/C26H24Cl2FN3O4/c1-3-32-21-10-7-16(11-15(21)5-4-6-22(32)33)31-26(35)18-12-17(13-30-25(18)34)36-14(2)23-19(27)8-9-20(29)24(23)28/h7-14H,3-6H2,1-2H3,(H,30,34)(H,31,35)/t14-/m1/s1
InChIKeyMYLLHHGGPIYQCK-CQSZACIVSA-N
XLogP5.90
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide (CID 71579882) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide is CCN1C(=O)CCCc2cc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is MYLLHHGGPIYQCK-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O4/c1-3-32-21-10-7-16(11-15(21)5-4-6-22(32)33)31-26(35)18-12-17(13-30-25(18)34)36-14(2)23-19(27)8-9-20(29)24(23)28/h7-14H,3-6H2,1-2H3,(H,30,34)(H,31,35)/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 532.40 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).