2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid

C32H33ClF2N2O7 — CID 59060704

IUPAC2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(OC(F)(F)C(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C32H33ClF2N2O7/c1-18-6-5-7-23(19(18)2)28-24-14-20(33)8-13-25(24)37(16-31(3,4)17-38)29(40)26(43-28)15-27(39)36-21-9-11-22(12-10-21)44-32(34,35)30(41)42/h5-14,26,28,38H,15-17H2,1-4H3,(H,36,39)(H,41,42)/t26-,28-/m1/s1
InChIKeyFFWTWFWEWQHWNN-IXCJQBJRSA-N
MW631.07 g/mol
LogP5.88
Rot. Bonds10

About 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid

2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid (PubChem CID 59060704) has the molecular formula C32H33ClF2N2O7 and a molecular weight of 631.07 g/mol. Its IUPAC name is 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid
PubChem CID59060704
Molecular FormulaC32H33ClF2N2O7
Molecular Weight631.07 g/mol
Exact Mass630.19
IUPAC Name2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(OC(F)(F)C(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C32H33ClF2N2O7/c1-18-6-5-7-23(19(18)2)28-24-14-20(33)8-13-25(24)37(16-31(3,4)17-38)29(40)26(43-28)15-27(39)36-21-9-11-22(12-10-21)44-32(34,35)30(41)42/h5-14,26,28,38H,15-17H2,1-4H3,(H,36,39)(H,41,42)/t26-,28-/m1/s1
InChIKeyFFWTWFWEWQHWNN-IXCJQBJRSA-N
XLogP5.88
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.07
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid (CID 59060704) is 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid is Cc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(OC(F)(F)C(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C.
What is the InChIKey of 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid?
The InChIKey is FFWTWFWEWQHWNN-IXCJQBJRSA-N. The full InChI is InChI=1S/C32H33ClF2N2O7/c1-18-6-5-7-23(19(18)2)28-24-14-20(33)8-13-25(24)37(16-31(3,4)17-38)29(40)26(43-28)15-27(39)36-21-9-11-22(12-10-21)44-32(34,35)30(41)42/h5-14,26,28,38H,15-17H2,1-4H3,(H,36,39)(H,41,42)/t26-,28-/m1/s1.
What are the key properties of 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid?
2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid has a molecular weight of 631.07 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 59060704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).