(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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

C28H25F2N3O4 — CID 164607663

IUPAC(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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
SMILESCc1ccccc1[C@H]1c2ccc(F)c(F)c2OC/C=C/C2(CCC2)N2CN1n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C28H25F2N3O4/c1-17-6-2-3-7-18(17)23-19-8-9-20(29)22(30)26(19)37-15-5-13-28(11-4-12-28)31-16-33(23)32-14-10-21(34)25(35)24(32)27(31)36/h2-3,5-10,13-14,23,35H,4,11-12,15-16H2,1H3/b13-5+/t23-/m0/s1
InChIKeyDVQJJGMMUCMSMB-NCHIYJGLSA-N
MW505.52 g/mol
LogP4.15
Rot. Bonds1

About (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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-(2-methylphenyl)spiro[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 164607663) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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-(2-methylphenyl)spiro[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 CID164607663
Molecular FormulaC28H25F2N3O4
Molecular Weight505.52 g/mol
Exact Mass505.18
IUPAC Name(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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
SMILESCc1ccccc1[C@H]1c2ccc(F)c(F)c2OC/C=C/C2(CCC2)N2CN1n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C28H25F2N3O4/c1-17-6-2-3-7-18(17)23-19-8-9-20(29)22(30)26(19)37-15-5-13-28(11-4-12-28)31-16-33(23)32-14-10-21(34)25(35)24(32)27(31)36/h2-3,5-10,13-14,23,35H,4,11-12,15-16H2,1H3/b13-5+/t23-/m0/s1
InChIKeyDVQJJGMMUCMSMB-NCHIYJGLSA-N
XLogP4.15
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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

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Frequently Asked Questions

What is the IUPAC name of (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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-(2-methylphenyl)spiro[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 164607663) is (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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-(2-methylphenyl)spiro[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-(2-methylphenyl)spiro[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 Cc1ccccc1[C@H]1c2ccc(F)c(F)c2OC/C=C/C2(CCC2)N2CN1n1ccc(=O)c(O)c1C2=O.
What is the InChIKey of (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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 DVQJJGMMUCMSMB-NCHIYJGLSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-17-6-2-3-7-18(17)23-19-8-9-20(29)22(30)26(19)37-15-5-13-28(11-4-12-28)31-16-33(23)32-14-10-21(34)25(35)24(32)27(31)36/h2-3,5-10,13-14,23,35H,4,11-12,15-16H2,1H3/b13-5+/t23-/m0/s1.
What are the key properties of (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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-(2-methylphenyl)spiro[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 505.52 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[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 164607663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).