[3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C26H31ClN2O7 — CID 69244030

IUPAC[3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOc1cccc([C@H]2O[C@H](CC(N)=O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C26H31ClN2O7/c1-15(30)35-14-26(2,3)13-29-19-10-9-16(27)11-18(19)23(36-21(25(29)32)12-22(28)31)17-7-6-8-20(33-4)24(17)34-5/h6-11,21,23H,12-14H2,1-5H3,(H2,28,31)/t21-,23-/m1/s1
InChIKeyLMTZGAMVVMAEDY-FYYLOGMGSA-N
MW518.99 g/mol
LogP3.64
Rot. Bonds9

About [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

[3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 69244030) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
PubChem CID69244030
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name[3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOc1cccc([C@H]2O[C@H](CC(N)=O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C26H31ClN2O7/c1-15(30)35-14-26(2,3)13-29-19-10-9-16(27)11-18(19)23(36-21(25(29)32)12-22(28)31)17-7-6-8-20(33-4)24(17)34-5/h6-11,21,23H,12-14H2,1-5H3,(H2,28,31)/t21-,23-/m1/s1
InChIKeyLMTZGAMVVMAEDY-FYYLOGMGSA-N
XLogP3.64
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 69244030) is [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is COc1cccc([C@H]2O[C@H](CC(N)=O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is LMTZGAMVVMAEDY-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-15(30)35-14-26(2,3)13-29-19-10-9-16(27)11-18(19)23(36-21(25(29)32)12-22(28)31)17-7-6-8-20(33-4)24(17)34-5/h6-11,21,23H,12-14H2,1-5H3,(H2,28,31)/t21-,23-/m1/s1.
What are the key properties of [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
[3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 518.99 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5S)-3-(2-amino-2-oxoethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 69244030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).