tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

C36H39ClF2N2O6 — CID 156855938

IUPACtert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESC[C@@H](COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F)OC1CCCCO1
InChIInChI=1S/C36H39ClF2N2O6/c1-21(45-28-13-9-10-16-43-28)19-44-26-15-14-23(18-40)30(33(26)39)31-29-22(2)36(24-11-7-6-8-12-24,20-41-34(42)47-35(3,4)5)46-27(29)17-25(38)32(31)37/h6-8,11-12,14-15,17,21-22,28H,9-10,13,16,19-20H2,1-5H3,(H,41,42)/t21-,22-,28?,36-/m0/s1
InChIKeyCBFIGIRQSJAYPW-WAFAYWHKSA-N
MW669.16 g/mol
LogP8.38
Rot. Bonds9

About tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 156855938) has the molecular formula C36H39ClF2N2O6 and a molecular weight of 669.16 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID156855938
Molecular FormulaC36H39ClF2N2O6
Molecular Weight669.16 g/mol
Exact Mass668.25
IUPAC Nametert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESC[C@@H](COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F)OC1CCCCO1
InChIInChI=1S/C36H39ClF2N2O6/c1-21(45-28-13-9-10-16-43-28)19-44-26-15-14-23(18-40)30(33(26)39)31-29-22(2)36(24-11-7-6-8-12-24,20-41-34(42)47-35(3,4)5)46-27(29)17-25(38)32(31)37/h6-8,11-12,14-15,17,21-22,28H,9-10,13,16,19-20H2,1-5H3,(H,41,42)/t21-,22-,28?,36-/m0/s1
InChIKeyCBFIGIRQSJAYPW-WAFAYWHKSA-N
XLogP8.38
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.16
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 156855938) is tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is C[C@@H](COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F)OC1CCCCO1.
What is the InChIKey of tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is CBFIGIRQSJAYPW-WAFAYWHKSA-N. The full InChI is InChI=1S/C36H39ClF2N2O6/c1-21(45-28-13-9-10-16-43-28)19-44-26-15-14-23(18-40)30(33(26)39)31-29-22(2)36(24-11-7-6-8-12-24,20-41-34(42)47-35(3,4)5)46-27(29)17-25(38)32(31)37/h6-8,11-12,14-15,17,21-22,28H,9-10,13,16,19-20H2,1-5H3,(H,41,42)/t21-,22-,28?,36-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 669.16 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-(oxan-2-yloxy)propoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 156855938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).