(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione

C43H33F3N2O4S3 — CID 164963801

About (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione

(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 164963801) has the molecular formula C43H33F3N2O4S3 and a molecular weight of 794.94 g/mol. Its IUPAC name is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione.

Molecular Properties

• Compound Name: (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
• PubChem CID: 164963801
• Molecular Formula: C43H33F3N2O4S3
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.16
• IUPAC Name: (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
• SMILES: CCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC)c3c21
• InChI: InChI=1S/C43H33F3N2O4S3/c1-6-18(3)16-47-32-11-21(9-27-36(49)23-8-20(5)29(44)13-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)17-19(4)7-2)12-22(54-41)10-28-38(51)25-14-30(45)31(46)15-26(25)39(28)52/h8-15,18-19H,6-7,16-17H2,1-5H3/b27-9-
• InChIKey: QXTVHUFIJVLXFA-WPDGFUPNSA-N
• XLogP: 11.83
• TPSA: 78.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

The IUPAC name of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione (CID 164963801) is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione.

What is the SMILES notation for (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

The canonical SMILES for (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione is CCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC)c3c21.

What is the InChIKey of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

The InChIKey is QXTVHUFIJVLXFA-WPDGFUPNSA-N. The full InChI is InChI=1S/C43H33F3N2O4S3/c1-6-18(3)16-47-32-11-21(9-27-36(49)23-8-20(5)29(44)13-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)17-19(4)7-2)12-22(54-41)10-28-38(51)25-14-30(45)31(46)15-26(25)39(28)52/h8-15,18-19H,6-7,16-17H2,1-5H3/b27-9-.

What are the key properties of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione?

(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 794.94 g/mol, XLogP of 11.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164963801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).