N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

C28H37ClN2O5 — CID 54565659

IUPACN-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C28H37ClN2O5/c1-7-8-14-30-24(32)16-23-27(33)31(17-28(2,3)4)21-13-12-18(29)15-20(21)25(36-23)19-10-9-11-22(34-5)26(19)35-6/h9-13,15,23,25H,7-8,14,16-17H2,1-6H3,(H,30,32)/t23-,25-/m1/s1
InChIKeyZTQFCDZPTXEZKE-ILBGXUMGSA-N
MW517.07 g/mol
LogP5.53
Rot. Bonds9

About N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (PubChem CID 54565659) has the molecular formula C28H37ClN2O5 and a molecular weight of 517.07 g/mol. Its IUPAC name is N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
PubChem CID54565659
Molecular FormulaC28H37ClN2O5
Molecular Weight517.07 g/mol
Exact Mass516.24
IUPAC NameN-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C28H37ClN2O5/c1-7-8-14-30-24(32)16-23-27(33)31(17-28(2,3)4)21-13-12-18(29)15-20(21)25(36-23)19-10-9-11-22(34-5)26(19)35-6/h9-13,15,23,25H,7-8,14,16-17H2,1-6H3,(H,30,32)/t23-,25-/m1/s1
InChIKeyZTQFCDZPTXEZKE-ILBGXUMGSA-N
XLogP5.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The IUPAC name of N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (CID 54565659) is N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is CCCCNC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The InChIKey is ZTQFCDZPTXEZKE-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H37ClN2O5/c1-7-8-14-30-24(32)16-23-27(33)31(17-28(2,3)4)21-13-12-18(29)15-20(21)25(36-23)19-10-9-11-22(34-5)26(19)35-6/h9-13,15,23,25H,7-8,14,16-17H2,1-6H3,(H,30,32)/t23-,25-/m1/s1.
What are the key properties of N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide has a molecular weight of 517.07 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 54565659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).