methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

C24H23FN4O3 — CID 75410799

IUPACmethyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C24H23FN4O3/c1-31-24(30)16-7-9-20-21(10-16)28-23(27-20)14-32-22-13-29(12-18(22)25)11-17-8-6-15-4-2-3-5-19(15)26-17/h2-10,18,22H,11-14H2,1H3,(H,27,28)/t18-,22+/m1/s1
InChIKeyQDIIZZIBGAYTCZ-GCJKJVERSA-N
MW434.47 g/mol
LogP3.64
Rot. Bonds6

About methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410799) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410799
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namemethyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C24H23FN4O3/c1-31-24(30)16-7-9-20-21(10-16)28-23(27-20)14-32-22-13-29(12-18(22)25)11-17-8-6-15-4-2-3-5-19(15)26-17/h2-10,18,22H,11-14H2,1H3,(H,27,28)/t18-,22+/m1/s1
InChIKeyQDIIZZIBGAYTCZ-GCJKJVERSA-N
XLogP3.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410799) is methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is QDIIZZIBGAYTCZ-GCJKJVERSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-31-24(30)16-7-9-20-21(10-16)28-23(27-20)14-32-22-13-29(12-18(22)25)11-17-8-6-15-4-2-3-5-19(15)26-17/h2-10,18,22H,11-14H2,1H3,(H,27,28)/t18-,22+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).