2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C24H27FN2O5 — CID 70876163

IUPAC2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOC(=O)C(CCc1ccc(F)cc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C24H27FN2O5/c1-2-32-24(31)20(13-9-16-7-11-18(25)12-8-16)26-19-14-10-17-5-3-4-6-21(17)27(23(19)30)15-22(28)29/h3-8,11-12,19-20,26H,2,9-10,13-15H2,1H3,(H,28,29)/t19-,20?/m0/s1
InChIKeyBLKSQKZGCUKXBI-XJDOXCRVSA-N
MW442.49 g/mol
LogP2.71
Rot. Bonds9

About 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 70876163) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
PubChem CID70876163
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOC(=O)C(CCc1ccc(F)cc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C24H27FN2O5/c1-2-32-24(31)20(13-9-16-7-11-18(25)12-8-16)26-19-14-10-17-5-3-4-6-21(17)27(23(19)30)15-22(28)29/h3-8,11-12,19-20,26H,2,9-10,13-15H2,1H3,(H,28,29)/t19-,20?/m0/s1
InChIKeyBLKSQKZGCUKXBI-XJDOXCRVSA-N
XLogP2.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 70876163) is 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is CCOC(=O)C(CCc1ccc(F)cc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The InChIKey is BLKSQKZGCUKXBI-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-2-32-24(31)20(13-9-16-7-11-18(25)12-8-16)26-19-14-10-17-5-3-4-6-21(17)27(23(19)30)15-22(28)29/h3-8,11-12,19-20,26H,2,9-10,13-15H2,1H3,(H,28,29)/t19-,20?/m0/s1.
What are the key properties of 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 442.49 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 70876163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).