tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate

C23H31ClN4O5 — CID 166869383

IUPACtert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(cc(Cl)nc3N3CCC4(CCOC4)C3)OC[C@H]2C1
InChIInChI=1S/C23H31ClN4O5/c1-22(2,3)33-21(30)26-7-8-28-15(11-26)12-32-16-10-17(24)25-19(18(16)20(28)29)27-6-4-23(13-27)5-9-31-14-23/h10,15H,4-9,11-14H2,1-3H3/t15-,23?/m1/s1
InChIKeyILDDBYJCEWLSPQ-NKTHEXPSSA-N
MW478.98 g/mol
LogP2.81
Rot. Bonds1

About tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate

tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate (PubChem CID 166869383) has the molecular formula C23H31ClN4O5 and a molecular weight of 478.98 g/mol. Its IUPAC name is tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
PubChem CID166869383
Molecular FormulaC23H31ClN4O5
Molecular Weight478.98 g/mol
Exact Mass478.20
IUPAC Nametert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(cc(Cl)nc3N3CCC4(CCOC4)C3)OC[C@H]2C1
InChIInChI=1S/C23H31ClN4O5/c1-22(2,3)33-21(30)26-7-8-28-15(11-26)12-32-16-10-17(24)25-19(18(16)20(28)29)27-6-4-23(13-27)5-9-31-14-23/h10,15H,4-9,11-14H2,1-3H3/t15-,23?/m1/s1
InChIKeyILDDBYJCEWLSPQ-NKTHEXPSSA-N
XLogP2.81
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 69036485
tert-butyl (11R)-4-amino-6-chloro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820991
tert-butyl (11R)-7-chloro-4-(2,6-dimethyl-2,7-diazaspiro[3.5]nonan-7-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 166870798
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820302
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
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 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?
The IUPAC name of tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate (CID 166869383) is tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(cc(Cl)nc3N3CCC4(CCOC4)C3)OC[C@H]2C1.
What is the InChIKey of tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?
The InChIKey is ILDDBYJCEWLSPQ-NKTHEXPSSA-N. The full InChI is InChI=1S/C23H31ClN4O5/c1-22(2,3)33-21(30)26-7-8-28-15(11-26)12-32-16-10-17(24)25-19(18(16)20(28)29)27-6-4-23(13-27)5-9-31-14-23/h10,15H,4-9,11-14H2,1-3H3/t15-,23?/m1/s1.
What are the key properties of tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?
tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R)-6-chloro-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate is sourced from PubChem (CID 166869383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).