(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione

C26H22F2N4O4 — CID 164741438

IUPAC(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3c(ccc(F)c3F)[C@H]2c2ccccn2)CCC1
InChIInChI=1S/C26H22F2N4O4/c27-17-7-6-16-21(18-5-1-2-12-29-18)32-15-30(25(35)22-23(34)19(33)8-13-31(22)32)26(9-3-10-26)11-4-14-36-24(16)20(17)28/h1-2,4-8,11-13,21,34H,3,9-10,14-15H2/b11-4+/t21-/m0/s1
InChIKeyRQENDZHHOKMSHS-XOGVDACHSA-N
MW492.48 g/mol
LogP3.24
Rot. Bonds1

About (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione

(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione (PubChem CID 164741438) has the molecular formula C26H22F2N4O4 and a molecular weight of 492.48 g/mol. Its IUPAC name is (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione.

Molecular Properties

Compound Name(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
PubChem CID164741438
Molecular FormulaC26H22F2N4O4
Molecular Weight492.48 g/mol
Exact Mass492.16
IUPAC Name(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3c(ccc(F)c3F)[C@H]2c2ccccn2)CCC1
InChIInChI=1S/C26H22F2N4O4/c27-17-7-6-16-21(18-5-1-2-12-29-18)32-15-30(25(35)22-23(34)19(33)8-13-31(22)32)26(9-3-10-26)11-4-14-36-24(16)20(17)28/h1-2,4-8,11-13,21,34H,3,9-10,14-15H2/b11-4+/t21-/m0/s1
InChIKeyRQENDZHHOKMSHS-XOGVDACHSA-N
XLogP3.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
The IUPAC name of (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione (CID 164741438) is (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione.
What is the SMILES notation for (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
The canonical SMILES for (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione is O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3c(ccc(F)c3F)[C@H]2c2ccccn2)CCC1.
What is the InChIKey of (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
The InChIKey is RQENDZHHOKMSHS-XOGVDACHSA-N. The full InChI is InChI=1S/C26H22F2N4O4/c27-17-7-6-16-21(18-5-1-2-12-29-18)32-15-30(25(35)22-23(34)19(33)8-13-31(22)32)26(9-3-10-26)11-4-14-36-24(16)20(17)28/h1-2,4-8,11-13,21,34H,3,9-10,14-15H2/b11-4+/t21-/m0/s1.
What are the key properties of (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione has a molecular weight of 492.48 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione is sourced from PubChem (CID 164741438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).