tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate

C36H39ClFN5O5 — CID 139294342

IUPACtert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2c(=O)n(C)c3c(-c4c(Cl)cc5c(N6CCN(C(=O)OC(C)(C)C)CC6)c(OC)cnc5c4F)c(C)ccc32)cc1
InChIInChI=1S/C36H39ClFN5O5/c1-21-8-13-26-33(40(5)34(44)43(26)20-22-9-11-23(46-6)12-10-22)28(21)29-25(37)18-24-31(30(29)38)39-19-27(47-7)32(24)41-14-16-42(17-15-41)35(45)48-36(2,3)4/h8-13,18-19H,14-17,20H2,1-7H3
InChIKeyWWFGCNXMRHMRIS-UHFFFAOYSA-N
MW676.19 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 139294342) has the molecular formula C36H39ClFN5O5 and a molecular weight of 676.19 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
PubChem CID139294342
Molecular FormulaC36H39ClFN5O5
Molecular Weight676.19 g/mol
Exact Mass675.26
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2c(=O)n(C)c3c(-c4c(Cl)cc5c(N6CCN(C(=O)OC(C)(C)C)CC6)c(OC)cnc5c4F)c(C)ccc32)cc1
InChIInChI=1S/C36H39ClFN5O5/c1-21-8-13-26-33(40(5)34(44)43(26)20-22-9-11-23(46-6)12-10-22)28(21)29-25(37)18-24-31(30(29)38)39-19-27(47-7)32(24)41-14-16-42(17-15-41)35(45)48-36(2,3)4/h8-13,18-19H,14-17,20H2,1-7H3
InChIKeyWWFGCNXMRHMRIS-UHFFFAOYSA-N
XLogP6.78
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.19
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate (CID 139294342) is tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2c(=O)n(C)c3c(-c4c(Cl)cc5c(N6CCN(C(=O)OC(C)(C)C)CC6)c(OC)cnc5c4F)c(C)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is WWFGCNXMRHMRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN5O5/c1-21-8-13-26-33(40(5)34(44)43(26)20-22-9-11-23(46-6)12-10-22)28(21)29-25(37)18-24-31(30(29)38)39-19-27(47-7)32(24)41-14-16-42(17-15-41)35(45)48-36(2,3)4/h8-13,18-19H,14-17,20H2,1-7H3.
What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 676.19 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-8-fluoro-3-methoxy-7-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139294342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).