6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione

C33H35FN6O3 — CID 177358982

IUPAC6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione
SMILESCCC12CCC[C@H](NC1C)c1c(nn(-c3cc(C)c(F)c(C)c3)c1-n1ccn(-c3ccc4c(c3)N(C)C(=O)C4=O)c1=O)C2
InChIInChI=1S/C33H35FN6O3/c1-6-33-11-7-8-24(35-20(33)4)27-25(17-33)36-40(22-14-18(2)28(34)19(3)15-22)30(27)39-13-12-38(32(39)43)21-9-10-23-26(16-21)37(5)31(42)29(23)41/h9-10,12-16,20,24,35H,6-8,11,17H2,1-5H3/t20?,24-,33?/m0/s1
InChIKeyYSHSRWSQPBCKPR-FFBSGUCISA-N
MW582.68 g/mol
LogP4.88
Rot. Bonds4

About 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione

6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione (PubChem CID 177358982) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione.

Molecular Properties

Compound Name6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione
PubChem CID177358982
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione
SMILESCCC12CCC[C@H](NC1C)c1c(nn(-c3cc(C)c(F)c(C)c3)c1-n1ccn(-c3ccc4c(c3)N(C)C(=O)C4=O)c1=O)C2
InChIInChI=1S/C33H35FN6O3/c1-6-33-11-7-8-24(35-20(33)4)27-25(17-33)36-40(22-14-18(2)28(34)19(3)15-22)30(27)39-13-12-38(32(39)43)21-9-10-23-26(16-21)37(5)31(42)29(23)41/h9-10,12-16,20,24,35H,6-8,11,17H2,1-5H3/t20?,24-,33?/m0/s1
InChIKeyYSHSRWSQPBCKPR-FFBSGUCISA-N
XLogP4.88
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione?
The IUPAC name of 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione (CID 177358982) is 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione.
What is the SMILES notation for 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione?
The canonical SMILES for 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione is CCC12CCC[C@H](NC1C)c1c(nn(-c3cc(C)c(F)c(C)c3)c1-n1ccn(-c3ccc4c(c3)N(C)C(=O)C4=O)c1=O)C2.
What is the InChIKey of 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione?
The InChIKey is YSHSRWSQPBCKPR-FFBSGUCISA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-6-33-11-7-8-24(35-20(33)4)27-25(17-33)36-40(22-14-18(2)28(34)19(3)15-22)30(27)39-13-12-38(32(39)43)21-9-10-23-26(16-21)37(5)31(42)29(23)41/h9-10,12-16,20,24,35H,6-8,11,17H2,1-5H3/t20?,24-,33?/m0/s1.
What are the key properties of 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione?
6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione has a molecular weight of 582.68 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione is sourced from PubChem (CID 177358982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).