2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione

C32H27FN2O3 — CID 58992922

IUPAC2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N3C(=O)c4ccccc4C3=O)ccc1-2
InChIInChI=1S/C32H27FN2O3/c1-18(2)29-27(17-36)28(19-10-12-21(33)13-11-19)26-9-5-6-20-16-22(14-15-23(20)30(26)34-29)35-31(37)24-7-3-4-8-25(24)32(35)38/h3-4,7-8,10-16,18,36H,5-6,9,17H2,1-2H3
InChIKeyCIEOFKVUDOYUFH-UHFFFAOYSA-N
MW506.58 g/mol
LogP6.46
Rot. Bonds4

About 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione

2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione (PubChem CID 58992922) has the molecular formula C32H27FN2O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione
PubChem CID58992922
Molecular FormulaC32H27FN2O3
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N3C(=O)c4ccccc4C3=O)ccc1-2
InChIInChI=1S/C32H27FN2O3/c1-18(2)29-27(17-36)28(19-10-12-21(33)13-11-19)26-9-5-6-20-16-22(14-15-23(20)30(26)34-29)35-31(37)24-7-3-4-8-25(24)32(35)38/h3-4,7-8,10-16,18,36H,5-6,9,17H2,1-2H3
InChIKeyCIEOFKVUDOYUFH-UHFFFAOYSA-N
XLogP6.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione (CID 58992922) is 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(N3C(=O)c4ccccc4C3=O)ccc1-2.
What is the InChIKey of 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione?
The InChIKey is CIEOFKVUDOYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O3/c1-18(2)29-27(17-36)28(19-10-12-21(33)13-11-19)26-9-5-6-20-16-22(14-15-23(20)30(26)34-29)35-31(37)24-7-3-4-8-25(24)32(35)38/h3-4,7-8,10-16,18,36H,5-6,9,17H2,1-2H3.
What are the key properties of 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione?
2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione has a molecular weight of 506.58 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione is sourced from PubChem (CID 58992922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).