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

C32H39ClF3N5O4 — CID 166869622

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CC(N5CCC(F)(F)C5)CC4(C)C)nc(-c4ccccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C32H39ClF3N5O4/c1-30(2,3)45-29(43)38-12-13-40-20(15-38)17-44-26-23(28(40)42)27(37-25(24(26)33)21-8-6-7-9-22(21)34)41-16-19(14-31(41,4)5)39-11-10-32(35,36)18-39/h6-9,19-20H,10-18H2,1-5H3/t19?,20-/m1/s1
InChIKeyKGAOWPFWPPHXNS-GFOWMXPYSA-N
MW650.14 g/mol
LogP5.69
Rot. Bonds3

About 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

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 (PubChem CID 166869622) has the molecular formula C32H39ClF3N5O4 and a molecular weight of 650.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166869622
Molecular FormulaC32H39ClF3N5O4
Molecular Weight650.14 g/mol
Exact Mass649.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CC(N5CCC(F)(F)C5)CC4(C)C)nc(-c4ccccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C32H39ClF3N5O4/c1-30(2,3)45-29(43)38-12-13-40-20(15-38)17-44-26-23(28(40)42)27(37-25(24(26)33)21-8-6-7-9-22(21)34)41-16-19(14-31(41,4)5)39-11-10-32(35,36)18-39/h6-9,19-20H,10-18H2,1-5H3/t19?,20-/m1/s1
InChIKeyKGAOWPFWPPHXNS-GFOWMXPYSA-N
XLogP5.69
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.14
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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
(11R)-7-chloro-4-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-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 166870052
1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 166870074
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)-6-chloro-7-fluoro-4-[(4S)-4-hydroxy-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 166869508
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
(11R)-7-chloro-4-[(4S)-4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869511
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)-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 172750082
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)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-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 166870816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CC(N5CCC(F)(F)C5)CC4(C)C)nc(-c4ccccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is KGAOWPFWPPHXNS-GFOWMXPYSA-N. The full InChI is InChI=1S/C32H39ClF3N5O4/c1-30(2,3)45-29(43)38-12-13-40-20(15-38)17-44-26-23(28(40)42)27(37-25(24(26)33)21-8-6-7-9-22(21)34)41-16-19(14-31(41,4)5)39-11-10-32(35,36)18-39/h6-9,19-20H,10-18H2,1-5H3/t19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 650.14 g/mol, XLogP of 5.69, 3 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-[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 is sourced from PubChem (CID 166869622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).