2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C40H20F4N2O5S2 — CID 164759483

IUPAC2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C40H20F4N2O5S2/c41-26-10-16-6-20-21(7-17(16)11-27(26)42)33(48)24(32(20)47)14-30-45-38-36(52-30)37-39(51-40(38)4-2-1-3-5-40)46-31(53-37)15-25-34(49)22-8-18-12-28(43)29(44)13-19(18)9-23(22)35(25)50/h6-15H,1-5H2
InChIKeyGZKGGHBGDHZUPM-UHFFFAOYSA-N
MW748.74 g/mol
LogP9.61
Rot. Bonds2

About 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164759483) has the molecular formula C40H20F4N2O5S2 and a molecular weight of 748.74 g/mol. Its IUPAC name is 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
PubChem CID164759483
Molecular FormulaC40H20F4N2O5S2
Molecular Weight748.74 g/mol
Exact Mass748.07
IUPAC Name2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C40H20F4N2O5S2/c41-26-10-16-6-20-21(7-17(16)11-27(26)42)33(48)24(32(20)47)14-30-45-38-36(52-30)37-39(51-40(38)4-2-1-3-5-40)46-31(53-37)15-25-34(49)22-8-18-12-28(43)29(44)13-19(18)9-23(22)35(25)50/h6-15H,1-5H2
InChIKeyGZKGGHBGDHZUPM-UHFFFAOYSA-N
XLogP9.61
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-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 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164759483) is 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GZKGGHBGDHZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F4N2O5S2/c41-26-10-16-6-20-21(7-17(16)11-27(26)42)33(48)24(32(20)47)14-30-45-38-36(52-30)37-39(51-40(38)4-2-1-3-5-40)46-31(53-37)15-25-34(49)22-8-18-12-28(43)29(44)13-19(18)9-23(22)35(25)50/h6-15H,1-5H2.
What are the key properties of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 748.74 g/mol, XLogP of 9.61, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164759483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).