2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone

C30H38FN3OS — CID 123682696

IUPAC2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone
SMILES[H]/N=C1\SC2=C(CCC1C)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2
InChIInChI=1S/C30H38FN3OS/c1-20-8-9-23-12-14-33(15-13-28(23)36-30(20)32)29(35)19-34-18-25(24-10-11-26(31)21(2)16-24)17-27(34)22-6-4-3-5-7-22/h10-11,16-18,20,22,32H,3-9,12-15,19H2,1-2H3/b32-30-
InChIKeyOJGSOIFTRDONGM-GCUVURNUSA-N
MW507.72 g/mol
LogP7.67
Rot. Bonds4

About 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone

2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone (PubChem CID 123682696) has the molecular formula C30H38FN3OS and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone.

Molecular Properties

Compound Name2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone
PubChem CID123682696
Molecular FormulaC30H38FN3OS
Molecular Weight507.72 g/mol
Exact Mass507.27
IUPAC Name2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone
SMILES[H]/N=C1\SC2=C(CCC1C)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2
InChIInChI=1S/C30H38FN3OS/c1-20-8-9-23-12-14-33(15-13-28(23)36-30(20)32)29(35)19-34-18-25(24-10-11-26(31)21(2)16-24)17-27(34)22-6-4-3-5-7-22/h10-11,16-18,20,22,32H,3-9,12-15,19H2,1-2H3/b32-30-
InChIKeyOJGSOIFTRDONGM-GCUVURNUSA-N
XLogP7.67
TPSA49.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone with MolForge

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Related Compounds

2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone
CID 123281725
2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
CID 123871758
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 71657123
3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 154954704
1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone
CID 123890270
2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
CID 71656844
5-(3-chloro-4-fluorophenyl)-1-(5-chloro-2-methylphenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67954434
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
[4-(4-fluoro-3-methylphenyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70288816
5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1H-1,2,4-triazole
CID 63213792
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone?
The IUPAC name of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone (CID 123682696) is 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone.
What is the SMILES notation for 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone?
The canonical SMILES for 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone is [H]/N=C1\SC2=C(CCC1C)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2.
What is the InChIKey of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone?
The InChIKey is OJGSOIFTRDONGM-GCUVURNUSA-N. The full InChI is InChI=1S/C30H38FN3OS/c1-20-8-9-23-12-14-33(15-13-28(23)36-30(20)32)29(35)19-34-18-25(24-10-11-26(31)21(2)16-24)17-27(34)22-6-4-3-5-7-22/h10-11,16-18,20,22,32H,3-9,12-15,19H2,1-2H3/b32-30-.
What are the key properties of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone?
2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone has a molecular weight of 507.72 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone is sourced from PubChem (CID 123682696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).