tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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

C36H37ClFN5O5 — CID 138720967

IUPACtert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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)n(C)c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)OC(C)(C)C)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C36H37ClFN5O5/c1-20-7-12-26-33(40(5)34(44)43(26)17-21-8-10-23(46-6)11-9-21)28(20)29-25(37)15-24-31(30(29)38)39-16-27-32(24)42-14-13-41(18-22(42)19-47-27)35(45)48-36(2,3)4/h7-12,15-16,22H,13-14,17-19H2,1-6H3/t22-/m1/s1
InChIKeyFWJZEKXIHGIXKC-JOCHJYFZSA-N
MW674.17 g/mol
LogP6.53
Rot. Bonds4

About tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 138720967) has the molecular formula C36H37ClFN5O5 and a molecular weight of 674.17 g/mol. Its IUPAC name is tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 CID138720967
Molecular FormulaC36H37ClFN5O5
Molecular Weight674.17 g/mol
Exact Mass673.25
IUPAC Nametert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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)n(C)c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)OC(C)(C)C)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C36H37ClFN5O5/c1-20-7-12-26-33(40(5)34(44)43(26)17-21-8-10-23(46-6)11-9-21)28(20)29-25(37)15-24-31(30(29)38)39-16-27-32(24)42-14-13-41(18-22(42)19-47-27)35(45)48-36(2,3)4/h7-12,15-16,22H,13-14,17-19H2,1-6H3/t22-/m1/s1
InChIKeyFWJZEKXIHGIXKC-JOCHJYFZSA-N
XLogP6.53
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.17
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 138720967) is tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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)n(C)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]-3,5-dimethyl-2-oxobenzimidazol-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 FWJZEKXIHGIXKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H37ClFN5O5/c1-20-7-12-26-33(40(5)34(44)43(26)17-21-8-10-23(46-6)11-9-21)28(20)29-25(37)15-24-31(30(29)38)39-16-27-32(24)42-14-13-41(18-22(42)19-47-27)35(45)48-36(2,3)4/h7-12,15-16,22H,13-14,17-19H2,1-6H3/t22-/m1/s1.
What are the key properties of tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 674.17 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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 138720967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).