tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate

C38H45ClF2N2O7 — CID 166767929

IUPACtert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
SMILESCC(=O)COC1C=CC(C(N)=O)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C(=O)OC(C)(C)C)C2CCC(C)(O)CC2)(c2ccccc2)O3)C1F
InChIInChI=1S/C38H45ClF2N2O7/c1-21(44)19-48-27-13-12-25(34(42)45)30(33(27)41)31-29-22(2)38(23-10-8-7-9-11-23,49-28(29)18-26(40)32(31)39)20-43(35(46)50-36(3,4)5)24-14-16-37(6,47)17-15-24/h7-13,18,22,24,27,33,47H,14-17,19-20H2,1-6H3,(H2,42,45)/t22-,24?,27?,33?,37?,38-/m0/s1
InChIKeyKHGIXDUAFBXUCW-PACXKQDJSA-N
MW715.23 g/mol
LogP6.92
Rot. Bonds9

About tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate

tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate (PubChem CID 166767929) has the molecular formula C38H45ClF2N2O7 and a molecular weight of 715.23 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
PubChem CID166767929
Molecular FormulaC38H45ClF2N2O7
Molecular Weight715.23 g/mol
Exact Mass714.29
IUPAC Nametert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
SMILESCC(=O)COC1C=CC(C(N)=O)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C(=O)OC(C)(C)C)C2CCC(C)(O)CC2)(c2ccccc2)O3)C1F
InChIInChI=1S/C38H45ClF2N2O7/c1-21(44)19-48-27-13-12-25(34(42)45)30(33(27)41)31-29-22(2)38(23-10-8-7-9-11-23,49-28(29)18-26(40)32(31)39)20-43(35(46)50-36(3,4)5)24-14-16-37(6,47)17-15-24/h7-13,18,22,24,27,33,47H,14-17,19-20H2,1-6H3,(H2,42,45)/t22-,24?,27?,33?,37?,38-/m0/s1
InChIKeyKHGIXDUAFBXUCW-PACXKQDJSA-N
XLogP6.92
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.23
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate (CID 166767929) is tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate is CC(=O)COC1C=CC(C(N)=O)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C(=O)OC(C)(C)C)C2CCC(C)(O)CC2)(c2ccccc2)O3)C1F.
What is the InChIKey of tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The InChIKey is KHGIXDUAFBXUCW-PACXKQDJSA-N. The full InChI is InChI=1S/C38H45ClF2N2O7/c1-21(44)19-48-27-13-12-25(34(42)45)30(33(27)41)31-29-22(2)38(23-10-8-7-9-11-23,49-28(29)18-26(40)32(31)39)20-43(35(46)50-36(3,4)5)24-14-16-37(6,47)17-15-24/h7-13,18,22,24,27,33,47H,14-17,19-20H2,1-6H3,(H2,42,45)/t22-,24?,27?,33?,37?,38-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate has a molecular weight of 715.23 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate is sourced from PubChem (CID 166767929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).