methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate

C27H28FN3O2 — CID 138633846

IUPACmethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H28FN3O2/c1-15-12-19(27(32)33-3)13-24-25(15)31-26(30-24)16(2)17-4-6-18(7-5-17)21-10-11-29-23-9-8-20(28)14-22(21)23/h8-14,16-18H,4-7H2,1-3H3,(H,30,31)/t16-,17?,18?/m1/s1
InChIKeySKCANKXWJZUFLS-WWDZGPRUSA-N
MW445.54 g/mol
LogP6.42
Rot. Bonds4

About methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate

methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate (PubChem CID 138633846) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
PubChem CID138633846
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Namemethyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H28FN3O2/c1-15-12-19(27(32)33-3)13-24-25(15)31-26(30-24)16(2)17-4-6-18(7-5-17)21-10-11-29-23-9-8-20(28)14-22(21)23/h8-14,16-18H,4-7H2,1-3H3,(H,30,31)/t16-,17?,18?/m1/s1
InChIKeySKCANKXWJZUFLS-WWDZGPRUSA-N
XLogP6.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate (CID 138633846) is methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate is COC(=O)c1cc(C)c2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
The InChIKey is SKCANKXWJZUFLS-WWDZGPRUSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-15-12-19(27(32)33-3)13-24-25(15)31-26(30-24)16(2)17-4-6-18(7-5-17)21-10-11-29-23-9-8-20(28)14-22(21)23/h8-14,16-18H,4-7H2,1-3H3,(H,30,31)/t16-,17?,18?/m1/s1.
What are the key properties of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate?
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-7-methyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).