(11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione

C25H20ClF2N3O4S — CID 166888211

IUPAC(11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3cc(F)c(F)cc3C2c2sccc2Cl)CCC1
InChIInChI=1S/C25H20ClF2N3O4S/c26-15-4-10-36-23(15)20-14-11-16(27)17(28)12-19(14)35-9-2-7-25(5-1-6-25)29-13-31(20)30-8-3-18(32)22(33)21(30)24(29)34/h2-4,7-8,10-12,20,33H,1,5-6,9,13H2/b7-2+
InChIKeyQZBCGMSAMWYRMK-FARCUNLSSA-N
MW531.97 g/mol
LogP4.56
Rot. Bonds1

About (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione

(11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione (PubChem CID 166888211) has the molecular formula C25H20ClF2N3O4S and a molecular weight of 531.97 g/mol. Its IUPAC name is (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione.

Molecular Properties

Compound Name(11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
PubChem CID166888211
Molecular FormulaC25H20ClF2N3O4S
Molecular Weight531.97 g/mol
Exact Mass531.08
IUPAC Name(11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3cc(F)c(F)cc3C2c2sccc2Cl)CCC1
InChIInChI=1S/C25H20ClF2N3O4S/c26-15-4-10-36-23(15)20-14-11-16(27)17(28)12-19(14)35-9-2-7-25(5-1-6-25)29-13-31(20)30-8-3-18(32)22(33)21(30)24(29)34/h2-4,7-8,10-12,20,33H,1,5-6,9,13H2/b7-2+
InChIKeyQZBCGMSAMWYRMK-FARCUNLSSA-N
XLogP4.56
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
The IUPAC name of (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione (CID 166888211) is (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione.
What is the SMILES notation for (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
The canonical SMILES for (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione is O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3cc(F)c(F)cc3C2c2sccc2Cl)CCC1.
What is the InChIKey of (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
The InChIKey is QZBCGMSAMWYRMK-FARCUNLSSA-N. The full InChI is InChI=1S/C25H20ClF2N3O4S/c26-15-4-10-36-23(15)20-14-11-16(27)17(28)12-19(14)35-9-2-7-25(5-1-6-25)29-13-31(20)30-8-3-18(32)22(33)21(30)24(29)34/h2-4,7-8,10-12,20,33H,1,5-6,9,13H2/b7-2+.
What are the key properties of (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione?
(11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione has a molecular weight of 531.97 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-2-(3-chlorothiophen-2-yl)-5,6-difluoro-17-hydroxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione is sourced from PubChem (CID 166888211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).