(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 92847459

IUPAC(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
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?/m0/s1
InChIKeyXSMFTBDGRMBIKM-UQXVNGHOSA-N
MW413.45 g/mol
LogP3.76
Rot. Bonds2

About (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 92847459) has the molecular formula C26H20FNO3 and a molecular weight of 413.45 g/mol. Its IUPAC name is (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 CID92847459
Molecular FormulaC26H20FNO3
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Name(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
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?/m0/s1
InChIKeyXSMFTBDGRMBIKM-UQXVNGHOSA-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 (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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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Related Compounds

(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-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 98228872
(15R,19R)-17-(3-chlorophenyl)-1-[(1S)-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 6547786
(15R,19S)-17-(3-bromophenyl)-1-[(1S)-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 98425714
(15R,19S)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6552737
(15R,19R)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7788229
(15S,19S)-1-[(1S)-1-methoxyethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102264587
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562989
(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562987
(15S,19S)-1-[(1R)-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 102044844
17-(4-bromo-2-ethylphenyl)-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 3306828
(15S,19R)-17-benzyl-1-[(1R)-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 40558610
(15R,19R)-17-(4-bromophenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1355303

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 92847459) is (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12.
What is the InChIKey of (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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-UQXVNGHOSA-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?/m0/s1.
What are the key properties of (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 (15R,19R)-17-(4-fluorophenyl)-1-[(1S)-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 92847459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).