(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione

C32H16F4N2O5S2 — CID 164759528

IUPAC(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc1C1(CCCCC1)O2
InChIInChI=1S/C32H16F4N2O5S2/c33-12-6-14-16(24(39)26(41)22(14)18(35)8-12)10-20-37-30-28(44-20)29-31(43-32(30)4-2-1-3-5-32)38-21(45-29)11-17-15-7-13(34)9-19(36)23(15)27(42)25(17)40/h6-11H,1-5H2/b16-10-,17-11-
InChIKeyQIENNSORHQVNFY-APGQMXJTSA-N
MW648.62 g/mol
LogP6.99
Rot. Bonds2

About (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione

(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione (PubChem CID 164759528) has the molecular formula C32H16F4N2O5S2 and a molecular weight of 648.62 g/mol. Its IUPAC name is (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
PubChem CID164759528
Molecular FormulaC32H16F4N2O5S2
Molecular Weight648.62 g/mol
Exact Mass648.04
IUPAC Name(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc1C1(CCCCC1)O2
InChIInChI=1S/C32H16F4N2O5S2/c33-12-6-14-16(24(39)26(41)22(14)18(35)8-12)10-20-37-30-28(44-20)29-31(43-32(30)4-2-1-3-5-32)38-21(45-29)11-17-15-7-13(34)9-19(36)23(15)27(42)25(17)40/h6-11H,1-5H2/b16-10-,17-11-
InChIKeyQIENNSORHQVNFY-APGQMXJTSA-N
XLogP6.99
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione?
The IUPAC name of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione (CID 164759528) is (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione?
The canonical SMILES for (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc1C1(CCCCC1)O2.
What is the InChIKey of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione?
The InChIKey is QIENNSORHQVNFY-APGQMXJTSA-N. The full InChI is InChI=1S/C32H16F4N2O5S2/c33-12-6-14-16(24(39)26(41)22(14)18(35)8-12)10-20-37-30-28(44-20)29-31(43-32(30)4-2-1-3-5-32)38-21(45-29)11-17-15-7-13(34)9-19(36)23(15)27(42)25(17)40/h6-11H,1-5H2/b16-10-,17-11-.
What are the key properties of (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione?
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione has a molecular weight of 648.62 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione is sourced from PubChem (CID 164759528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).