tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate

C27H29FN4O2 — CID 138115355

IUPACtert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIInChI=1S/C27H29FN4O2/c1-16-11-18(14-30-26(33)34-27(3,4)5)12-17(2)23(16)24-25(32(6)15-31-24)21-9-10-29-22-13-19(28)7-8-20(21)22/h7-13,15H,14H2,1-6H3,(H,30,33)
InChIKeyBJACMFMUXPQGNF-UHFFFAOYSA-N
MW460.55 g/mol
LogP6.08
Rot. Bonds4

About tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate

tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate (PubChem CID 138115355) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate
PubChem CID138115355
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Nametert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIInChI=1S/C27H29FN4O2/c1-16-11-18(14-30-26(33)34-27(3,4)5)12-17(2)23(16)24-25(32(6)15-31-24)21-9-10-29-22-13-19(28)7-8-20(21)22/h7-13,15H,14H2,1-6H3,(H,30,33)
InChIKeyBJACMFMUXPQGNF-UHFFFAOYSA-N
XLogP6.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate (CID 138115355) is tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate?
The InChIKey is BJACMFMUXPQGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-16-11-18(14-30-26(33)34-27(3,4)5)12-17(2)23(16)24-25(32(6)15-31-24)21-9-10-29-22-13-19(28)7-8-20(21)22/h7-13,15H,14H2,1-6H3,(H,30,33).
What are the key properties of tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate?
tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]carbamate is sourced from PubChem (CID 138115355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).