tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

C28H32ClFN4O5 — CID 168821129

IUPACtert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CCCC45CC5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C28H32ClFN4O5/c1-27(2,3)39-26(37)32-12-13-33-16(14-32)15-38-23-20(25(33)36)24(34-11-5-8-28(34)9-10-28)31-22(21(23)29)19-17(30)6-4-7-18(19)35/h4,6-7,16,35H,5,8-15H2,1-3H3/t16-/m1/s1
InChIKeyOUZAVTVOWMWCQP-MRXNPFEDSA-N
MW559.04 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 168821129) has the molecular formula C28H32ClFN4O5 and a molecular weight of 559.04 g/mol. Its IUPAC name is tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
PubChem CID168821129
Molecular FormulaC28H32ClFN4O5
Molecular Weight559.04 g/mol
Exact Mass558.20
IUPAC Nametert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CCCC45CC5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C28H32ClFN4O5/c1-27(2,3)39-26(37)32-12-13-33-16(14-32)15-38-23-20(25(33)36)24(34-11-5-8-28(34)9-10-28)31-22(21(23)29)19-17(30)6-4-7-18(19)35/h4,6-7,16,35H,5,8-15H2,1-3H3/t16-/m1/s1
InChIKeyOUZAVTVOWMWCQP-MRXNPFEDSA-N
XLogP4.83
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482
tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820551
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820793
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-4,6-dihydropyrrolo[3,4-c][1,2]oxazol-5-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820290
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166870286
tert-butyl (11R)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-methoxy-2-methylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820866
tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869483
tert-butyl (11R)-7-chloro-4-(2,2-dimethyl-4-oxopyrrolidin-1-yl)-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869544
tert-butyl (11R)-7-chloro-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869622
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-methoxyphenyl)-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 168821129) is tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CCCC45CC5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The InChIKey is OUZAVTVOWMWCQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32ClFN4O5/c1-27(2,3)39-26(37)32-12-13-33-16(14-32)15-38-23-20(25(33)36)24(34-11-5-8-28(34)9-10-28)31-22(21(23)29)19-17(30)6-4-7-18(19)35/h4,6-7,16,35H,5,8-15H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 559.04 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 168821129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).