tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate

C25H31BrFN3O4 — CID 135275317

IUPACtert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(Br)c1OCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H31BrFN3O4/c1-25(2,3)34-24(31)30-21(16-7-9-17(27)10-8-16)15-33-23-18(14-28)20(12-11-19(23)26)29-22-6-4-5-13-32-22/h7-12,14,21-22,28-29H,4-6,13,15H2,1-3H3,(H,30,31)/b28-14+
InChIKeyWRNYPWDTJUFVJV-CCVNUDIWSA-N
MW536.44 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate (PubChem CID 135275317) has the molecular formula C25H31BrFN3O4 and a molecular weight of 536.44 g/mol. Its IUPAC name is tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate
PubChem CID135275317
Molecular FormulaC25H31BrFN3O4
Molecular Weight536.44 g/mol
Exact Mass535.15
IUPAC Nametert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(Br)c1OCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H31BrFN3O4/c1-25(2,3)34-24(31)30-21(16-7-9-17(27)10-8-16)15-33-23-18(14-28)20(12-11-19(23)26)29-22-6-4-5-13-32-22/h7-12,14,21-22,28-29H,4-6,13,15H2,1-3H3,(H,30,31)/b28-14+
InChIKeyWRNYPWDTJUFVJV-CCVNUDIWSA-N
XLogP6.17
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate (CID 135275317) is tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate is [H]/N=C/c1c(NC2CCCCO2)ccc(Br)c1OCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is WRNYPWDTJUFVJV-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H31BrFN3O4/c1-25(2,3)34-24(31)30-21(16-7-9-17(27)10-8-16)15-33-23-18(14-28)20(12-11-19(23)26)29-22-6-4-5-13-32-22/h7-12,14,21-22,28-29H,4-6,13,15H2,1-3H3,(H,30,31)/b28-14+.
What are the key properties of tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 536.44 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 135275317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).