1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid

C29H32ClF3N2O6 — CID 18619528

IUPAC1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)CN1C(=O)C(CC(=O)N2CCC(C(=O)O)CC2)OC(c2ccccc2OC(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C29H32ClF3N2O6/c1-28(2,3)16-35-21-9-8-18(30)14-20(21)25(19-6-4-5-7-22(19)41-29(31,32)33)40-23(26(35)37)15-24(36)34-12-10-17(11-13-34)27(38)39/h4-9,14,17,23,25H,10-13,15-16H2,1-3H3,(H,38,39)
InChIKeySAPLIVQFCIILJQ-UHFFFAOYSA-N
MW597.03 g/mol
LogP5.82
Rot. Bonds6

About 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 18619528) has the molecular formula C29H32ClF3N2O6 and a molecular weight of 597.03 g/mol. Its IUPAC name is 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID18619528
Molecular FormulaC29H32ClF3N2O6
Molecular Weight597.03 g/mol
Exact Mass596.19
IUPAC Name1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)CN1C(=O)C(CC(=O)N2CCC(C(=O)O)CC2)OC(c2ccccc2OC(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C29H32ClF3N2O6/c1-28(2,3)16-35-21-9-8-18(30)14-20(21)25(19-6-4-5-7-22(19)41-29(31,32)33)40-23(26(35)37)15-24(36)34-12-10-17(11-13-34)27(38)39/h4-9,14,17,23,25H,10-13,15-16H2,1-3H3,(H,38,39)
InChIKeySAPLIVQFCIILJQ-UHFFFAOYSA-N
XLogP5.82
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 18619528) is 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid is CC(C)(C)CN1C(=O)C(CC(=O)N2CCC(C(=O)O)CC2)OC(c2ccccc2OC(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is SAPLIVQFCIILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N2O6/c1-28(2,3)16-35-21-9-8-18(30)14-20(21)25(19-6-4-5-7-22(19)41-29(31,32)33)40-23(26(35)37)15-24(36)34-12-10-17(11-13-34)27(38)39/h4-9,14,17,23,25H,10-13,15-16H2,1-3H3,(H,38,39).
What are the key properties of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 597.03 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 18619528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).