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

C24H28ClNO7 — CID 70036534

IUPAC2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc([C@H]2OC(CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-16(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H,11-13H2,1-4H3,(H,28,29)/t19?,21-/m1/s1
InChIKeyJIGKRELXCKTDLL-VGAJERRHSA-N
MW477.94 g/mol
LogP3.67
Rot. Bonds8

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

2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 70036534) has the molecular formula C24H28ClNO7 and a molecular weight of 477.94 g/mol. Its IUPAC name is 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID70036534
Molecular FormulaC24H28ClNO7
Molecular Weight477.94 g/mol
Exact Mass477.16
IUPAC Name2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc([C@H]2OC(CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-16(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H,11-13H2,1-4H3,(H,28,29)/t19?,21-/m1/s1
InChIKeyJIGKRELXCKTDLL-VGAJERRHSA-N
XLogP3.67
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 70036534) is 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1cccc([C@H]2OC(CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is JIGKRELXCKTDLL-VGAJERRHSA-N. The full InChI is InChI=1S/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-16(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H,11-13H2,1-4H3,(H,28,29)/t19?,21-/m1/s1.
What are the key properties of 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 477.94 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 70036534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).