9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one

C27H32FN5O2 — CID 163312967

IUPAC9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCNC(c2ccccc2)CC(=O)NCCC1
InChIInChI=1S/C27H32FN5O2/c1-19-25(32-26(31-19)21-10-12-22(28)13-11-21)27(35)33-16-6-5-14-29-23(20-8-3-2-4-9-20)18-24(34)30-15-7-17-33/h2-4,8-13,23,29H,5-7,14-18H2,1H3,(H,30,34)(H,31,32)
InChIKeyKBXZUMODTOANSM-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.99
Rot. Bonds3

About 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one

9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one (PubChem CID 163312967) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
PubChem CID163312967
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCNC(c2ccccc2)CC(=O)NCCC1
InChIInChI=1S/C27H32FN5O2/c1-19-25(32-26(31-19)21-10-12-22(28)13-11-21)27(35)33-16-6-5-14-29-23(20-8-3-2-4-9-20)18-24(34)30-15-7-17-33/h2-4,8-13,23,29H,5-7,14-18H2,1H3,(H,30,34)(H,31,32)
InChIKeyKBXZUMODTOANSM-UHFFFAOYSA-N
XLogP3.99
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one with MolForge

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Related Compounds

6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157014979
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
CID 163310756
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
CID 163317448
1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
CID 163311645
9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163319419
4-phenyl-1,5-diazecan-2-one
CID 101358017
4-phenyl-1,5-diazocan-2-one
CID 13048236
9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163304967
9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 162638422
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164693392

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one (CID 163312967) is 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one is Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCNC(c2ccccc2)CC(=O)NCCC1.
What is the InChIKey of 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The InChIKey is KBXZUMODTOANSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-19-25(32-26(31-19)21-10-12-22(28)13-11-21)27(35)33-16-6-5-14-29-23(20-8-3-2-4-9-20)18-24(34)30-15-7-17-33/h2-4,8-13,23,29H,5-7,14-18H2,1H3,(H,30,34)(H,31,32).
What are the key properties of 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one has a molecular weight of 477.58 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 163312967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).