tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate

C33H50FN7O4 — CID 156531582

IUPACtert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC(C)(C)C)C(C)C)C2)C(C)C
InChIInChI=1S/C33H50FN7O4/c1-9-41(23(4)5)30(42)25-17-24(34)12-13-27(25)44-29-28(36-21-37-38-29)39-16-14-33(18-39)19-40(20-33)26(22(2)3)11-10-15-35-31(43)45-32(6,7)8/h12-13,17,21-23,26H,9-11,14-16,18-20H2,1-8H3,(H,35,43)/t26-/m1/s1
InChIKeyAIIYHTAFGZDCLK-AREMUKBSSA-N
MW627.81 g/mol
LogP5.52
Rot. Bonds12

About tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate

tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate (PubChem CID 156531582) has the molecular formula C33H50FN7O4 and a molecular weight of 627.81 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate
PubChem CID156531582
Molecular FormulaC33H50FN7O4
Molecular Weight627.81 g/mol
Exact Mass627.39
IUPAC Nametert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC(C)(C)C)C(C)C)C2)C(C)C
InChIInChI=1S/C33H50FN7O4/c1-9-41(23(4)5)30(42)25-17-24(34)12-13-27(25)44-29-28(36-21-37-38-29)39-16-14-33(18-39)19-40(20-33)26(22(2)3)11-10-15-35-31(43)45-32(6,7)8/h12-13,17,21-23,26H,9-11,14-16,18-20H2,1-8H3,(H,35,43)/t26-/m1/s1
InChIKeyAIIYHTAFGZDCLK-AREMUKBSSA-N
XLogP5.52
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate (CID 156531582) is tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC(C)(C)C)C(C)C)C2)C(C)C.
What is the InChIKey of tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate?
The InChIKey is AIIYHTAFGZDCLK-AREMUKBSSA-N. The full InChI is InChI=1S/C33H50FN7O4/c1-9-41(23(4)5)30(42)25-17-24(34)12-13-27(25)44-29-28(36-21-37-38-29)39-16-14-33(18-39)19-40(20-33)26(22(2)3)11-10-15-35-31(43)45-32(6,7)8/h12-13,17,21-23,26H,9-11,14-16,18-20H2,1-8H3,(H,35,43)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate?
tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate has a molecular weight of 627.81 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate is sourced from PubChem (CID 156531582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).