methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C16H16FN3O3 — CID 26745538

IUPACmethyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c1-19-9-18-12-7-13(16(22)23-2)20(8-14(12)19)15(21)10-3-5-11(17)6-4-10/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyWHRAADZMZBNMBH-ZDUSSCGKSA-N
MW317.32 g/mol
LogP1.30
Rot. Bonds2

About methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 26745538) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID26745538
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Namemethyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c1-19-9-18-12-7-13(16(22)23-2)20(8-14(12)19)15(21)10-3-5-11(17)6-4-10/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyWHRAADZMZBNMBH-ZDUSSCGKSA-N
XLogP1.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 26745538) is methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is WHRAADZMZBNMBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-19-9-18-12-7-13(16(22)23-2)20(8-14(12)19)15(21)10-3-5-11(17)6-4-10/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-(4-fluorobenzoyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 26745538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).