(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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 164966023

IUPAC(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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
SMILESCCCC(C)n1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(C(C)CCC)c3c21
InChIInChI=1S/C43H33F3N2O4S3/c1-6-8-19(4)47-32-13-21(11-27-36(49)23-10-18(3)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)20(5)9-7-2)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52/h10-17,19-20H,6-9H2,1-5H3/b27-11-
InChIKeySAGZAZKUGUTHOC-BCHBDCPOSA-N
MW794.94 g/mol
LogP12.46
Rot. Bonds8

About (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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-di(pentan-2-yl)-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 164966023) 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-di(pentan-2-yl)-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-di(pentan-2-yl)-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 CID164966023
Molecular FormulaC43H33F3N2O4S3
Molecular Weight794.94 g/mol
Exact Mass794.16
IUPAC Name(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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
SMILESCCCC(C)n1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(C(C)CCC)c3c21
InChIInChI=1S/C43H33F3N2O4S3/c1-6-8-19(4)47-32-13-21(11-27-36(49)23-10-18(3)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)20(5)9-7-2)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52/h10-17,19-20H,6-9H2,1-5H3/b27-11-
InChIKeySAGZAZKUGUTHOC-BCHBDCPOSA-N
XLogP12.46
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 512.46
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 (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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-di(pentan-2-yl)-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 164966023) is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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-di(pentan-2-yl)-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-di(pentan-2-yl)-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 CCCC(C)n1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(C(C)CCC)c3c21.
What is the InChIKey of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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 SAGZAZKUGUTHOC-BCHBDCPOSA-N. The full InChI is InChI=1S/C43H33F3N2O4S3/c1-6-8-19(4)47-32-13-21(11-27-36(49)23-10-18(3)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)20(5)9-7-2)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52/h10-17,19-20H,6-9H2,1-5H3/b27-11-.
What are the key properties of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-di(pentan-2-yl)-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-di(pentan-2-yl)-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 12.46, 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-di(pentan-2-yl)-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 164966023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).