11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C25H27FN4O — CID 124908601

IUPAC11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O/c1-4-20-23(17-8-10-18(26)11-9-17)24-27-14-19-22(30(24)28-20)12-13-29(25(19)31)21-7-5-6-15(2)16(21)3/h8-16,21H,4-7H2,1-3H3/t15-,16-,21-/m1/s1
InChIKeyRAMFASYYRUIAST-WHSLLNHNSA-N
MW418.52 g/mol
LogP5.41
Rot. Bonds3

About 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 124908601) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID124908601
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O/c1-4-20-23(17-8-10-18(26)11-9-17)24-27-14-19-22(30(24)28-20)12-13-29(25(19)31)21-7-5-6-15(2)16(21)3/h8-16,21H,4-7H2,1-3H3/t15-,16-,21-/m1/s1
InChIKeyRAMFASYYRUIAST-WHSLLNHNSA-N
XLogP5.41
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one 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

5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908569
5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908039
4-ethyl-5-(4-fluorophenyl)-11-pyridin-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469319
5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252072
4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239736
4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 42582676
11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252278
2-ethyl-3-(4-fluorophenyl)-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidine
CID 56922032
4-ethyl-5-(4-fluorophenyl)-11-pentyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496993
4-ethyl-5-(4-fluorophenyl)-11-[(4-methylphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496907
2-(ethoxymethyl)-7-(4-fluorophenyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 141325485
2-(dimethylamino)-8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 124907943

Frequently Asked Questions

What is the IUPAC name of 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 124908601) is 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1.
What is the InChIKey of 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is RAMFASYYRUIAST-WHSLLNHNSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-4-20-23(17-8-10-18(26)11-9-17)24-27-14-19-22(30(24)28-20)12-13-29(25(19)31)21-7-5-6-15(2)16(21)3/h8-16,21H,4-7H2,1-3H3/t15-,16-,21-/m1/s1.
What are the key properties of 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 418.52 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 124908601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).