tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate

C25H34ClFN4O5 — CID 166971868

IUPACtert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate
SMILESCOCOc1cc(Cl)ccc1-c1cnc(O[C@H]2CC(N(C)CC(=O)OC(C)(C)C)CCCC2F)nn1
InChIInChI=1S/C25H34ClFN4O5/c1-25(2,3)36-23(32)14-31(4)17-7-6-8-19(27)22(12-17)35-24-28-13-20(29-30-24)18-10-9-16(26)11-21(18)34-15-33-5/h9-11,13,17,19,22H,6-8,12,14-15H2,1-5H3/t17?,19?,22-/m0/s1
InChIKeyXDWNFSFGBROGFG-FQVRHNBASA-N
MW525.02 g/mol
LogP4.48
Rot. Bonds9

About tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate

tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate (PubChem CID 166971868) has the molecular formula C25H34ClFN4O5 and a molecular weight of 525.02 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate
PubChem CID166971868
Molecular FormulaC25H34ClFN4O5
Molecular Weight525.02 g/mol
Exact Mass524.22
IUPAC Nametert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate
SMILESCOCOc1cc(Cl)ccc1-c1cnc(O[C@H]2CC(N(C)CC(=O)OC(C)(C)C)CCCC2F)nn1
InChIInChI=1S/C25H34ClFN4O5/c1-25(2,3)36-23(32)14-31(4)17-7-6-8-19(27)22(12-17)35-24-28-13-20(29-30-24)18-10-9-16(26)11-21(18)34-15-33-5/h9-11,13,17,19,22H,6-8,12,14-15H2,1-5H3/t17?,19?,22-/m0/s1
InChIKeyXDWNFSFGBROGFG-FQVRHNBASA-N
XLogP4.48
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate (CID 166971868) is tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate is COCOc1cc(Cl)ccc1-c1cnc(O[C@H]2CC(N(C)CC(=O)OC(C)(C)C)CCCC2F)nn1.
What is the InChIKey of tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate?
The InChIKey is XDWNFSFGBROGFG-FQVRHNBASA-N. The full InChI is InChI=1S/C25H34ClFN4O5/c1-25(2,3)36-23(32)14-31(4)17-7-6-8-19(27)22(12-17)35-24-28-13-20(29-30-24)18-10-9-16(26)11-21(18)34-15-33-5/h9-11,13,17,19,22H,6-8,12,14-15H2,1-5H3/t17?,19?,22-/m0/s1.
What are the key properties of tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate?
tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate has a molecular weight of 525.02 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluorocycloheptyl]-methylamino]acetate is sourced from PubChem (CID 166971868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).