ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate

C25H30ClNO4 — CID 59025486

IUPACethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
SMILESCCOC(=O)CN1CC(c2ccccc2OC)c2cc(Cl)ccc2C(CC(C)C)C1=O
InChIInChI=1S/C25H30ClNO4/c1-5-31-24(28)15-27-14-22(19-8-6-7-9-23(19)30-4)20-13-17(26)10-11-18(20)21(25(27)29)12-16(2)3/h6-11,13,16,21-22H,5,12,14-15H2,1-4H3
InChIKeyYLTNUNPFRRBZKU-UHFFFAOYSA-N
MW443.97 g/mol
LogP5.02
Rot. Bonds7

About ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate

ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate (PubChem CID 59025486) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
PubChem CID59025486
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Nameethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
SMILESCCOC(=O)CN1CC(c2ccccc2OC)c2cc(Cl)ccc2C(CC(C)C)C1=O
InChIInChI=1S/C25H30ClNO4/c1-5-31-24(28)15-27-14-22(19-8-6-7-9-23(19)30-4)20-13-17(26)10-11-18(20)21(25(27)29)12-16(2)3/h6-11,13,16,21-22H,5,12,14-15H2,1-4H3
InChIKeyYLTNUNPFRRBZKU-UHFFFAOYSA-N
XLogP5.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.97
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
CID 54582322
7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
CID 59025513
2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
CID 59025524
2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
CID 54584271
2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
CID 59025481
ethyl 4-[(3-chlorophenoxy)methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002996
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 2-[(4S)-4-(2-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136800404
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane
CID 143088154
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate (CID 59025486) is ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate is CCOC(=O)CN1CC(c2ccccc2OC)c2cc(Cl)ccc2C(CC(C)C)C1=O.
What is the InChIKey of ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
The InChIKey is YLTNUNPFRRBZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4/c1-5-31-24(28)15-27-14-22(19-8-6-7-9-23(19)30-4)20-13-17(26)10-11-18(20)21(25(27)29)12-16(2)3/h6-11,13,16,21-22H,5,12,14-15H2,1-4H3.
What are the key properties of ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate has a molecular weight of 443.97 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate is sourced from PubChem (CID 59025486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).