2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid

C27H30ClN3O9 — CID 59805628

IUPAC2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3noc(=O)n3CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H30ClN3O9/c1-27(2,14-32)13-31-18-9-8-15(28)10-17(18)23(16-6-5-7-19(37-3)24(16)38-4)39-20(25(31)35)11-21-29-40-26(36)30(21)12-22(33)34/h5-10,20,23,32H,11-14H2,1-4H3,(H,33,34)/t20-,23-/m1/s1
InChIKeyCJNKHUHYVIDGLA-NFBKMPQASA-N
MW576.00 g/mol
LogP2.67
Rot. Bonds10

About 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid

2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid (PubChem CID 59805628) has the molecular formula C27H30ClN3O9 and a molecular weight of 576.00 g/mol. Its IUPAC name is 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid
PubChem CID59805628
Molecular FormulaC27H30ClN3O9
Molecular Weight576.00 g/mol
Exact Mass575.17
IUPAC Name2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3noc(=O)n3CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H30ClN3O9/c1-27(2,14-32)13-31-18-9-8-15(28)10-17(18)23(16-6-5-7-19(37-3)24(16)38-4)39-20(25(31)35)11-21-29-40-26(36)30(21)12-22(33)34/h5-10,20,23,32H,11-14H2,1-4H3,(H,33,34)/t20-,23-/m1/s1
InChIKeyCJNKHUHYVIDGLA-NFBKMPQASA-N
XLogP2.67
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.00
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid (CID 59805628) is 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](Cc3noc(=O)n3CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
The InChIKey is CJNKHUHYVIDGLA-NFBKMPQASA-N. The full InChI is InChI=1S/C27H30ClN3O9/c1-27(2,14-32)13-31-18-9-8-15(28)10-17(18)23(16-6-5-7-19(37-3)24(16)38-4)39-20(25(31)35)11-21-29-40-26(36)30(21)12-22(33)34/h5-10,20,23,32H,11-14H2,1-4H3,(H,33,34)/t20-,23-/m1/s1.
What are the key properties of 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid has a molecular weight of 576.00 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid is sourced from PubChem (CID 59805628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).