tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate

C27H28F3N5O4 — CID 178043148

IUPACtert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)c3ccccc32)CC12CC2
InChIInChI=1S/C27H28F3N5O4/c1-25(2,3)39-24(37)34-13-9-15(14-26(34)10-11-26)35-18-7-5-4-6-16(18)20(33-35)17-8-12-31-22-19(17)21(27(28,29)30)38-23(36)32-22/h4-8,12,15,21H,9-11,13-14H2,1-3H3,(H,31,32,36)/t15?,21-/m1/s1
InChIKeyBJGNVCYURYJFMS-MZVUKIKXSA-N
MW543.55 g/mol
LogP6.37
Rot. Bonds2

About tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 178043148) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate
PubChem CID178043148
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Nametert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)c3ccccc32)CC12CC2
InChIInChI=1S/C27H28F3N5O4/c1-25(2,3)39-24(37)34-13-9-15(14-26(34)10-11-26)35-18-7-5-4-6-16(18)20(33-35)17-8-12-31-22-19(17)21(27(28,29)30)38-23(36)32-22/h4-8,12,15,21H,9-11,13-14H2,1-3H3,(H,31,32,36)/t15?,21-/m1/s1
InChIKeyBJGNVCYURYJFMS-MZVUKIKXSA-N
XLogP6.37
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043046
tert-butyl 4-[3-[(4R)-4-(difluoromethyl)-2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate
CID 178042928
tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 178043073
cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042849
tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145479
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
CID 166109008
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 178145327
tert-butyl 7-[(3-chloro-2-pyridinyl)oxy]-4-azaspiro[2.5]octane-4-carboxylate
CID 146404981
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate (CID 178043148) is tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)c3ccccc32)CC12CC2.
What is the InChIKey of tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate?
The InChIKey is BJGNVCYURYJFMS-MZVUKIKXSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-25(2,3)39-24(37)34-13-9-15(14-26(34)10-11-26)35-18-7-5-4-6-16(18)20(33-35)17-8-12-31-22-19(17)21(27(28,29)30)38-23(36)32-22/h4-8,12,15,21H,9-11,13-14H2,1-3H3,(H,31,32,36)/t15?,21-/m1/s1.
What are the key properties of tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 543.55 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 178043148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).