tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C35H35ClFN5O5 — CID 138721052

IUPACtert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)OC(C)(C)C)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C35H35ClFN5O5/c1-19-6-11-25-31(39-33(43)42(25)16-20-7-9-22(45-5)10-8-20)27(19)28-24(36)14-23-30(29(28)37)38-15-26-32(23)41-13-12-40(17-21(41)18-46-26)34(44)47-35(2,3)4/h6-11,14-15,21H,12-13,16-18H2,1-5H3,(H,39,43)/t21-/m1/s1
InChIKeyVNNLSLIONZHLQZ-OAQYLSRUSA-N
MW660.15 g/mol
LogP6.52
Rot. Bonds4

About tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 138721052) has the molecular formula C35H35ClFN5O5 and a molecular weight of 660.15 g/mol. Its IUPAC name is tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721052
Molecular FormulaC35H35ClFN5O5
Molecular Weight660.15 g/mol
Exact Mass659.23
IUPAC Nametert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)OC(C)(C)C)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C35H35ClFN5O5/c1-19-6-11-25-31(39-33(43)42(25)16-20-7-9-22(45-5)10-8-20)27(19)28-24(36)14-23-30(29(28)37)38-15-26-32(23)41-13-12-40(17-21(41)18-46-26)34(44)47-35(2,3)4/h6-11,14-15,21H,12-13,16-18H2,1-5H3,(H,39,43)/t21-/m1/s1
InChIKeyVNNLSLIONZHLQZ-OAQYLSRUSA-N
XLogP6.52
TPSA101.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.15
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 138721052) is tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is COc1ccc(Cn2c(=O)[nH]c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)OC(C)(C)C)CCN64)c(C)ccc32)cc1.
What is the InChIKey of tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The InChIKey is VNNLSLIONZHLQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H35ClFN5O5/c1-19-6-11-25-31(39-33(43)42(25)16-20-7-9-22(45-5)10-8-20)27(19)28-24(36)14-23-30(29(28)37)38-15-26-32(23)41-13-12-40(17-21(41)18-46-26)34(44)47-35(2,3)4/h6-11,14-15,21H,12-13,16-18H2,1-5H3,(H,39,43)/t21-/m1/s1.
What are the key properties of tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 660.15 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 138721052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).