3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione

C25H25F3N4O3 — CID 146383866

IUPAC3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCC(C)N(CC2(C)OCc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIInChI=1S/C25H25F3N4O3/c1-15-11-30(14-29-15)20-6-7-21-23(34)32(16(2)8-9-31(21)22(20)33)13-24(3)19-10-18(25(26,27)28)5-4-17(19)12-35-24/h4-7,10-11,14,16H,8-9,12-13H2,1-3H3
InChIKeyGKBLSYPYLMJDSC-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.04
Rot. Bonds3

About 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione

3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione (PubChem CID 146383866) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione
PubChem CID146383866
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCC(C)N(CC2(C)OCc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIInChI=1S/C25H25F3N4O3/c1-15-11-30(14-29-15)20-6-7-21-23(34)32(16(2)8-9-31(21)22(20)33)13-24(3)19-10-18(25(26,27)28)5-4-17(19)12-35-24/h4-7,10-11,14,16H,8-9,12-13H2,1-3H3
InChIKeyGKBLSYPYLMJDSC-UHFFFAOYSA-N
XLogP4.04
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(1aS,6bS)-3-fluoro-1a-methyl-5-(trifluoromethyl)-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122439877
(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073139
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073079
7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447067
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118564177
2-[(6-bromo-2-methyl-3,4-dihydrochromen-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118555652
2-[[1-ethyl-5-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726370
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[1-methyl-5-(trifluoromethyl)indol-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073032
7-(4-methylimidazol-1-yl)-2-[[1-(trifluoromethyl)-1,1a-dihydrocyclopropa[b][1]benzofuran-6b-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 126738562
(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90286694
(3R)-2-[(1S)-1-[3-cyclopropyloxy-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 146361138
2-[[(1aR,6bR)-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 155068335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
The IUPAC name of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione (CID 146383866) is 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione.
What is the SMILES notation for 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
The canonical SMILES for 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione is Cc1cn(-c2ccc3n(c2=O)CCC(C)N(CC2(C)OCc4ccc(C(F)(F)F)cc42)C3=O)cn1.
What is the InChIKey of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
The InChIKey is GKBLSYPYLMJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-15-11-30(14-29-15)20-6-7-21-23(34)32(16(2)8-9-31(21)22(20)33)13-24(3)19-10-18(25(26,27)28)5-4-17(19)12-35-24/h4-7,10-11,14,16H,8-9,12-13H2,1-3H3.
What are the key properties of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione has a molecular weight of 486.49 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione is sourced from PubChem (CID 146383866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).