(19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H20FNO3 — CID 131841718

IUPAC(19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C26H20FNO3/c1-14(29)26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(31)28(24(22)30)16-12-10-15(27)11-13-16/h2-14,21-23,29H,1H3/t14?,21?,22-,23?,26?/m1/s1
InChIKeyXSMFTBDGRMBIKM-IJLRGKAGSA-N
MW413.45 g/mol
LogP3.76
Rot. Bonds2

About (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 131841718) has the molecular formula C26H20FNO3 and a molecular weight of 413.45 g/mol. Its IUPAC name is (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID131841718
Molecular FormulaC26H20FNO3
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Name(19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C26H20FNO3/c1-14(29)26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(31)28(24(22)30)16-12-10-15(27)11-13-16/h2-14,21-23,29H,1H3/t14?,21?,22-,23?,26?/m1/s1
InChIKeyXSMFTBDGRMBIKM-IJLRGKAGSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 131841718) is (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)C12.
What is the InChIKey of (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is XSMFTBDGRMBIKM-IJLRGKAGSA-N. The full InChI is InChI=1S/C26H20FNO3/c1-14(29)26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(31)28(24(22)30)16-12-10-15(27)11-13-16/h2-14,21-23,29H,1H3/t14?,21?,22-,23?,26?/m1/s1.
What are the key properties of (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 413.45 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-17-(4-fluorophenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 131841718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).