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

C31H39ClFN5O4 — CID 166870798

IUPACtert-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
SMILESCC1CC2(CCN1c1nc(-c3ccccc3F)c(Cl)c3c1C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3)CN(C)C2
InChIInChI=1S/C31H39ClFN5O4/c1-19-14-31(17-35(5)18-31)10-11-37(19)27-23-26(24(32)25(34-27)21-8-6-7-9-22(21)33)41-16-20-15-36(12-13-38(20)28(23)39)29(40)42-30(2,3)4/h6-9,19-20H,10-18H2,1-5H3/t19?,20-/m1/s1
InChIKeyIKJNDLJDDCHBSC-GFOWMXPYSA-N
MW600.14 g/mol
LogP4.92
Rot. Bonds2

About 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

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 (PubChem CID 166870798) has the molecular formula C31H39ClFN5O4 and a molecular weight of 600.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166870798
Molecular FormulaC31H39ClFN5O4
Molecular Weight600.14 g/mol
Exact Mass599.27
IUPAC Nametert-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
SMILESCC1CC2(CCN1c1nc(-c3ccccc3F)c(Cl)c3c1C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3)CN(C)C2
InChIInChI=1S/C31H39ClFN5O4/c1-19-14-31(17-35(5)18-31)10-11-37(19)27-23-26(24(32)25(34-27)21-8-6-7-9-22(21)33)41-16-20-15-36(12-13-38(20)28(23)39)29(40)42-30(2,3)4/h6-9,19-20H,10-18H2,1-5H3/t19?,20-/m1/s1
InChIKeyIKJNDLJDDCHBSC-GFOWMXPYSA-N
XLogP4.92
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.14
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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-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)-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)-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
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
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-(2,3,4-trimethylpiperazin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820683
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870165
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)-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
(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870598
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2(CCN1c1nc(-c3ccccc3F)c(Cl)c3c1C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3)CN(C)C2.
What is the InChIKey of 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?
The InChIKey is IKJNDLJDDCHBSC-GFOWMXPYSA-N. The full InChI is InChI=1S/C31H39ClFN5O4/c1-19-14-31(17-35(5)18-31)10-11-37(19)27-23-26(24(32)25(34-27)21-8-6-7-9-22(21)33)41-16-20-15-36(12-13-38(20)28(23)39)29(40)42-30(2,3)4/h6-9,19-20H,10-18H2,1-5H3/t19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 600.14 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166870798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).