tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate

C21H29ClFN3O4 — CID 66975082

IUPACtert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN2CCCNC2=O)C1
InChIInChI=1S/C21H29ClFN3O4/c1-21(2,3)30-20(28)26-9-10-29-18(14-5-6-16(22)17(23)11-14)15(13-26)12-25-8-4-7-24-19(25)27/h5-6,11,15,18H,4,7-10,12-13H2,1-3H3,(H,24,27)/t15-,18+/m1/s1
InChIKeyGYUISWDEGSCXOK-QAPCUYQASA-N
MW441.93 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66975082) has the molecular formula C21H29ClFN3O4 and a molecular weight of 441.93 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66975082
Molecular FormulaC21H29ClFN3O4
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC Nametert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN2CCCNC2=O)C1
InChIInChI=1S/C21H29ClFN3O4/c1-21(2,3)30-20(28)26-9-10-29-18(14-5-6-16(22)17(23)11-14)15(13-26)12-25-8-4-7-24-19(25)27/h5-6,11,15,18H,4,7-10,12-13H2,1-3H3,(H,24,27)/t15-,18+/m1/s1
InChIKeyGYUISWDEGSCXOK-QAPCUYQASA-N
XLogP3.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate (CID 66975082) is tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN2CCCNC2=O)C1.
What is the InChIKey of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is GYUISWDEGSCXOK-QAPCUYQASA-N. The full InChI is InChI=1S/C21H29ClFN3O4/c1-21(2,3)30-20(28)26-9-10-29-18(14-5-6-16(22)17(23)11-14)15(13-26)12-25-8-4-7-24-19(25)27/h5-6,11,15,18H,4,7-10,12-13H2,1-3H3,(H,24,27)/t15-,18+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 441.93 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).