2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione

C27H23FN6O2 — CID 51551231

IUPAC2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12
InChIInChI=1S/C27H23FN6O2/c1-14(2)22(34-26(35)19-7-5-6-8-20(19)27(34)36)23-30-25-21-15(3)16(4)33(18-11-9-17(28)10-12-18)24(21)29-13-32(25)31-23/h5-14,22H,1-4H3/t22-/m1/s1
InChIKeyFGUIHLLRRCOGAR-JOCHJYFZSA-N
MW482.52 g/mol
LogP4.82
Rot. Bonds4

About 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione

2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione (PubChem CID 51551231) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione
PubChem CID51551231
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12
InChIInChI=1S/C27H23FN6O2/c1-14(2)22(34-26(35)19-7-5-6-8-20(19)27(34)36)23-30-25-21-15(3)16(4)33(18-11-9-17(28)10-12-18)24(21)29-13-32(25)31-23/h5-14,22H,1-4H3/t22-/m1/s1
InChIKeyFGUIHLLRRCOGAR-JOCHJYFZSA-N
XLogP4.82
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione (CID 51551231) is 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione is Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12.
What is the InChIKey of 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione?
The InChIKey is FGUIHLLRRCOGAR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H23FN6O2/c1-14(2)22(34-26(35)19-7-5-6-8-20(19)27(34)36)23-30-25-21-15(3)16(4)33(18-11-9-17(28)10-12-18)24(21)29-13-32(25)31-23/h5-14,22H,1-4H3/t22-/m1/s1.
What are the key properties of 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione?
2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione has a molecular weight of 482.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-2-methylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 51551231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).