2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C23H24ClNO6 — CID 68936330

IUPAC2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2ccc3cc2OCO3)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO6/c1-23(2,3)11-25-17-7-4-13(24)8-16(17)21(31-19(22(25)28)10-20(26)27)15-6-5-14-9-18(15)30-12-29-14/h4-9,19,21H,10-12H2,1-3H3,(H,26,27)/t19-,21-/m1/s1
InChIKeyHMYSMUJJQYQQMS-TZIWHRDSSA-N
MW445.90 g/mol
LogP4.41
Rot. Bonds4

About 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68936330) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID68936330
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2ccc3cc2OCO3)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO6/c1-23(2,3)11-25-17-7-4-13(24)8-16(17)21(31-19(22(25)28)10-20(26)27)15-6-5-14-9-18(15)30-12-29-14/h4-9,19,21H,10-12H2,1-3H3,(H,26,27)/t19-,21-/m1/s1
InChIKeyHMYSMUJJQYQQMS-TZIWHRDSSA-N
XLogP4.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68936330) is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(C)(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2ccc3cc2OCO3)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is HMYSMUJJQYQQMS-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-23(2,3)11-25-17-7-4-13(24)8-16(17)21(31-19(22(25)28)10-20(26)27)15-6-5-14-9-18(15)30-12-29-14/h4-9,19,21H,10-12H2,1-3H3,(H,26,27)/t19-,21-/m1/s1.
What are the key properties of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 445.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68936330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).