(S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol

C23H20ClF2IN2O — CID 88987542

IUPAC(S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol
SMILESO[C@@H](c1ccc(F)c(Cl)c1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CI21
InChIInChI=1S/C23H20ClF2IN2O/c24-19-10-14(4-9-20(19)26)23(30)21-3-1-2-17-11-22-15(12-27(17)21)13-28-29(22)18-7-5-16(25)6-8-18/h4-11,13,21,23,30H,1-3,12H2/t21-,23+/m1/s1
InChIKeyFIIJXGIDYVCBQD-GGAORHGYSA-N
MW540.78 g/mol
LogP6.45
Rot. Bonds3

About (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol

(S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol (PubChem CID 88987542) has the molecular formula C23H20ClF2IN2O and a molecular weight of 540.78 g/mol. Its IUPAC name is (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol.

Molecular Properties

Compound Name(S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol
PubChem CID88987542
Molecular FormulaC23H20ClF2IN2O
Molecular Weight540.78 g/mol
Exact Mass540.03
IUPAC Name(S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol
SMILESO[C@@H](c1ccc(F)c(Cl)c1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CI21
InChIInChI=1S/C23H20ClF2IN2O/c24-19-10-14(4-9-20(19)26)23(30)21-3-1-2-17-11-22-15(12-27(17)21)13-28-29(22)18-7-5-16(25)6-8-18/h4-11,13,21,23,30H,1-3,12H2/t21-,23+/m1/s1
InChIKeyFIIJXGIDYVCBQD-GGAORHGYSA-N
XLogP6.45
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol?
The IUPAC name of (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol (CID 88987542) is (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol.
What is the SMILES notation for (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol?
The canonical SMILES for (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol is O[C@@H](c1ccc(F)c(Cl)c1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CI21.
What is the InChIKey of (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol?
The InChIKey is FIIJXGIDYVCBQD-GGAORHGYSA-N. The full InChI is InChI=1S/C23H20ClF2IN2O/c24-19-10-14(4-9-20(19)26)23(30)21-3-1-2-17-11-22-15(12-27(17)21)13-28-29(22)18-7-5-16(25)6-8-18/h4-11,13,21,23,30H,1-3,12H2/t21-,23+/m1/s1.
What are the key properties of (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol?
(S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol has a molecular weight of 540.78 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-chloro-4-fluorophenyl)-[(13R)-6-(4-fluorophenyl)-1λ3-ioda-5,6-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-13-yl]methanol is sourced from PubChem (CID 88987542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).