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]-3-fluorophenoxy]acetic acid

C32H34ClFN2O7 — CID 59060666

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]-3-fluorophenoxy]acetic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(OCC(=O)O)cc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C32H34ClFN2O7/c1-18-6-5-7-22(19(18)2)30-23-12-20(33)8-11-26(23)36(16-32(3,4)17-37)31(41)27(43-30)14-28(38)35-25-10-9-21(13-24(25)34)42-15-29(39)40/h5-13,27,30,37H,14-17H2,1-4H3,(H,35,38)(H,39,40)/t27-,30-/m1/s1
InChIKeyZNMUQPDEYZSQKE-POURPWNDSA-N
MW613.08 g/mol
LogP5.43
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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic acid (PubChem CID 59060666) has the molecular formula C32H34ClFN2O7 and a molecular weight of 613.08 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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic acid
PubChem CID59060666
Molecular FormulaC32H34ClFN2O7
Molecular Weight613.08 g/mol
Exact Mass612.20
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]-3-fluorophenoxy]acetic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(OCC(=O)O)cc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C32H34ClFN2O7/c1-18-6-5-7-22(19(18)2)30-23-12-20(33)8-11-26(23)36(16-32(3,4)17-37)31(41)27(43-30)14-28(38)35-25-10-9-21(13-24(25)34)42-15-29(39)40/h5-13,27,30,37H,14-17H2,1-4H3,(H,35,38)(H,39,40)/t27-,30-/m1/s1
InChIKeyZNMUQPDEYZSQKE-POURPWNDSA-N
XLogP5.43
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 55.43
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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic acid (CID 59060666) 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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic acid is Cc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(OCC(=O)O)cc3F)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]-3-fluorophenoxy]acetic acid?
The InChIKey is ZNMUQPDEYZSQKE-POURPWNDSA-N. The full InChI is InChI=1S/C32H34ClFN2O7/c1-18-6-5-7-22(19(18)2)30-23-12-20(33)8-11-26(23)36(16-32(3,4)17-37)31(41)27(43-30)14-28(38)35-25-10-9-21(13-24(25)34)42-15-29(39)40/h5-13,27,30,37H,14-17H2,1-4H3,(H,35,38)(H,39,40)/t27-,30-/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]-3-fluorophenoxy]acetic 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]-3-fluorophenoxy]acetic acid has a molecular weight of 613.08 g/mol, XLogP of 5.43, 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]-3-fluorophenoxy]acetic acid is sourced from PubChem (CID 59060666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).