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

C33H43FN8O4 — CID 154823903

IUPAC10-[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
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2CC(CC3)N(CCC(C)C)C(=O)C1
InChIInChI=1S/C33H43FN8O4/c1-20(2)13-16-42-24-11-12-26-25(17-24)30(38-40(26)5)32(45)39(4)18-27(43)35-14-6-15-41(19-28(42)44)33(46)29-21(3)36-31(37-29)22-7-9-23(34)10-8-22/h7-10,20,24H,6,11-19H2,1-5H3,(H,35,43)(H,36,37)
InChIKeyNBHUFNGKDHSXCA-UHFFFAOYSA-N
MW634.76 g/mol
LogP2.72
Rot. Bonds5

About 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

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 (PubChem CID 154823903) has the molecular formula C33H43FN8O4 and a molecular weight of 634.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID154823903
Molecular FormulaC33H43FN8O4
Molecular Weight634.76 g/mol
Exact Mass634.34
IUPAC Name10-[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
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2CC(CC3)N(CCC(C)C)C(=O)C1
InChIInChI=1S/C33H43FN8O4/c1-20(2)13-16-42-24-11-12-26-25(17-24)30(38-40(26)5)32(45)39(4)18-27(43)35-14-6-15-41(19-28(42)44)33(46)29-21(3)36-31(37-29)22-7-9-23(34)10-8-22/h7-10,20,24H,6,11-19H2,1-5H3,(H,35,43)(H,36,37)
InChIKeyNBHUFNGKDHSXCA-UHFFFAOYSA-N
XLogP2.72
TPSA136.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

10-(2-amino-4-phenylpyrimidine-5-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 154816081
10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-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 155913759
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157014979
7-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-17-methyl-12-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 154819847
9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163312967
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164693392
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
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 146045217
[1-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 146039511
14,19-dimethyl-11-(2-methylpropyl)-6-(pyridine-4-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155497612
[3-(4-fluorophenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-phenylmethanone
CID 70450021
12,17-dimethyl-7-(4-phenoxybutanoyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155503442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2CC(CC3)N(CCC(C)C)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is NBHUFNGKDHSXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN8O4/c1-20(2)13-16-42-24-11-12-26-25(17-24)30(38-40(26)5)32(45)39(4)18-27(43)35-14-6-15-41(19-28(42)44)33(46)29-21(3)36-31(37-29)22-7-9-23(34)10-8-22/h7-10,20,24H,6,11-19H2,1-5H3,(H,35,43)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 634.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154823903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).