tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C27H44N2O6Si — CID 167516156

IUPACtert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(OC3CCC(O[Si](C)(C)C(C)(C)C)CC3)cc21
InChIInChI=1S/C27H44N2O6Si/c1-26(2,3)34-25(31)28-21-17-32-23-15-14-20(16-22(23)29(7)24(21)30)33-18-10-12-19(13-11-18)35-36(8,9)27(4,5)6/h14-16,18-19,21H,10-13,17H2,1-9H3,(H,28,31)/t18?,19?,21-/m0/s1
InChIKeyPHFIPYHOOSTAQU-GRERDSQWSA-N
MW520.74 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 167516156) has the molecular formula C27H44N2O6Si and a molecular weight of 520.74 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID167516156
Molecular FormulaC27H44N2O6Si
Molecular Weight520.74 g/mol
Exact Mass520.30
IUPAC Nametert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(OC3CCC(O[Si](C)(C)C(C)(C)C)CC3)cc21
InChIInChI=1S/C27H44N2O6Si/c1-26(2,3)34-25(31)28-21-17-32-23-15-14-20(16-22(23)29(7)24(21)30)33-18-10-12-19(13-11-18)35-36(8,9)27(4,5)6/h14-16,18-19,21H,10-13,17H2,1-9H3,(H,28,31)/t18?,19?,21-/m0/s1
InChIKeyPHFIPYHOOSTAQU-GRERDSQWSA-N
XLogP5.65
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 167516156) is tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(OC3CCC(O[Si](C)(C)C(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is PHFIPYHOOSTAQU-GRERDSQWSA-N. The full InChI is InChI=1S/C27H44N2O6Si/c1-26(2,3)34-25(31)28-21-17-32-23-15-14-20(16-22(23)29(7)24(21)30)33-18-10-12-19(13-11-18)35-36(8,9)27(4,5)6/h14-16,18-19,21H,10-13,17H2,1-9H3,(H,28,31)/t18?,19?,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 520.74 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 167516156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).