6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one

C25H34FN5O2 — CID 157014979

IUPAC6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN2CCCCC2CC(=O)NCCC1
InChIInChI=1S/C25H34FN5O2/c1-18-23(29-24(28-18)19-8-10-20(26)11-9-19)25(33)31-15-5-4-14-30-13-3-2-7-21(30)17-22(32)27-12-6-16-31/h8-11,21H,2-7,12-17H2,1H3,(H,27,32)(H,28,29)
InChIKeyBCYNHOPWGCSOLE-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.51
Rot. Bonds2

About 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one

6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one (PubChem CID 157014979) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
PubChem CID157014979
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN2CCCCC2CC(=O)NCCC1
InChIInChI=1S/C25H34FN5O2/c1-18-23(29-24(28-18)19-8-10-20(26)11-9-19)25(33)31-15-5-4-14-30-13-3-2-7-21(30)17-22(32)27-12-6-16-31/h8-11,21H,2-7,12-17H2,1H3,(H,27,32)(H,28,29)
InChIKeyBCYNHOPWGCSOLE-UHFFFAOYSA-N
XLogP3.51
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163312967
6-(1H-pyrrole-3-carbonyl)-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157020363
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164693392
10-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
CID 154823903
5-(1-methylimidazole-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018929
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 146045935
[1-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 146039511
6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157015083
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016289
5-(2-cyclopropylquinoline-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016747
5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157017032
3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
CID 565959

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The IUPAC name of 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one (CID 157014979) is 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one is Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN2CCCCC2CC(=O)NCCC1.
What is the InChIKey of 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The InChIKey is BCYNHOPWGCSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-18-23(29-24(28-18)19-8-10-20(26)11-9-19)25(33)31-15-5-4-14-30-13-3-2-7-21(30)17-22(32)27-12-6-16-31/h8-11,21H,2-7,12-17H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one has a molecular weight of 455.58 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one is sourced from PubChem (CID 157014979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).